azane;tert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate;bis(tert-butyl 4-[4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]piperazine-1-carboxylate);tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[(E)-hydroxyiminomethyl]phenyl]piperazine-1-carboxylate;hypochlorous acid;methane;N-[[3-(4-piperazin-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;prop-2-en-1-ol;N-prop-2-enylacetamide

C110H164Cl3N21O21 — CID 172936658

IUPACazane;tert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate;bis(tert-butyl 4-[4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]piperazine-1-carboxylate);tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[(E)-hydroxyiminomethyl]phenyl]piperazine-1-carboxylate;hypochlorous acid;methane;N-[[3-(4-piperazin-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;prop-2-en-1-ol;N-prop-2-enylacetamide
SMILESC.C=CCNC(C)=O.C=CCO.CC(=O)NCC1CC(c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)=NO1.CC(=O)NCC1CC(c2ccc(N3CCNCC3)cc2)=NO1.CC(C)(C)OC(=O)N1CCN(c2ccc(/C(Cl)=N/O)cc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(/C(Cl)=N/O)cc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(/C=N/O)cc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(C=O)cc2)CC1.N.OCl
InChIInChI=1S/C21H30N4O4.2C16H22ClN3O3.C16H22N4O2.C16H23N3O3.C16H22N2O3.C5H9NO.C3H6O.CH4.ClHO.H3N/c1-15(26)22-14-18-13-19(23-29-18)16-5-7-17(8-6-16)24-9-11-25(12-10-24)20(27)28-21(2,3)4;2*1-16(2,3)23-15(21)20-10-8-19(9-11-20)13-6-4-12(5-7-13)14(17)18-22;1-12(21)18-11-15-10-16(19-22-15)13-2-4-14(5-3-13)20-8-6-17-7-9-20;1-16(2,3)22-15(20)19-10-8-18(9-11-19)14-6-4-13(5-7-14)12-17-21;1-16(2,3)21-15(20)18-10-8-17(9-11-18)14-6-4-13(12-19)5-7-14;1-3-4-6-5(2)7;1-2-3-4;;1-2;/h5-8,18H,9-14H2,1-4H3,(H,22,26);2*4-7,22H,8-11H2,1-3H3;2-5,15,17H,6-11H2,1H3,(H,18,21);4-7,12,21H,8-11H2,1-3H3;4-7,12H,8-11H2,1-3H3;3H,1,4H2,2H3,(H,6,7);2,4H,1,3H2;1H4;2H;1H3/b;2*18-14-;;17-12+;;;;;;
InChIKeyDGNAZLVNIOINAT-ZXPSFFLQSA-N
MW2223.01 g/mol
LogP15.85
Rot. Bonds19

About azane;tert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate;bis(tert-butyl 4-[4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]piperazine-1-carboxylate);tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[(E)-hydroxyiminomethyl]phenyl]piperazine-1-carboxylate;hypochlorous acid;methane;N-[[3-(4-piperazin-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;prop-2-en-1-ol;N-prop-2-enylacetamide

azane;tert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate;bis(tert-butyl 4-[4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]piperazine-1-carboxylate);tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[(E)-hydroxyiminomethyl]phenyl]piperazine-1-carboxylate;hypochlorous acid;methane;N-[[3-(4-piperazin-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;prop-2-en-1-ol;N-prop-2-enylacetamide (PubChem CID 172936658) has the molecular formula C110H164Cl3N21O21 and a molecular weight of 2223.01 g/mol. Its IUPAC name is azane;tert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate;bis(tert-butyl 4-[4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]piperazine-1-carboxylate);tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[(E)-hydroxyiminomethyl]phenyl]piperazine-1-carboxylate;hypochlorous acid;methane;N-[[3-(4-piperazin-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;prop-2-en-1-ol;N-prop-2-enylacetamide.

Molecular Properties

Compound Nameazane;tert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate;bis(tert-butyl 4-[4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]piperazine-1-carboxylate);tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[(E)-hydroxyiminomethyl]phenyl]piperazine-1-carboxylate;hypochlorous acid;methane;N-[[3-(4-piperazin-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;prop-2-en-1-ol;N-prop-2-enylacetamide
PubChem CID172936658
Molecular FormulaC110H164Cl3N21O21
Molecular Weight2223.01 g/mol
Exact Mass2220.15
IUPAC Nameazane;tert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate;bis(tert-butyl 4-[4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]piperazine-1-carboxylate);tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[(E)-hydroxyiminomethyl]phenyl]piperazine-1-carboxylate;hypochlorous acid;methane;N-[[3-(4-piperazin-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;prop-2-en-1-ol;N-prop-2-enylacetamide
SMILESC.C=CCNC(C)=O.C=CCO.CC(=O)NCC1CC(c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)=NO1.CC(=O)NCC1CC(c2ccc(N3CCNCC3)cc2)=NO1.CC(C)(C)OC(=O)N1CCN(c2ccc(/C(Cl)=N/O)cc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(/C(Cl)=N/O)cc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(/C=N/O)cc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(C=O)cc2)CC1.N.OCl
InChIInChI=1S/C21H30N4O4.2C16H22ClN3O3.C16H22N4O2.C16H23N3O3.C16H22N2O3.C5H9NO.C3H6O.CH4.ClHO.H3N/c1-15(26)22-14-18-13-19(23-29-18)16-5-7-17(8-6-16)24-9-11-25(12-10-24)20(27)28-21(2,3)4;2*1-16(2,3)23-15(21)20-10-8-19(9-11-20)13-6-4-12(5-7-13)14(17)18-22;1-12(21)18-11-15-10-16(19-22-15)13-2-4-14(5-3-13)20-8-6-17-7-9-20;1-16(2,3)22-15(20)19-10-8-18(9-11-19)14-6-4-13(5-7-14)12-17-21;1-16(2,3)21-15(20)18-10-8-17(9-11-18)14-6-4-13(12-19)5-7-14;1-3-4-6-5(2)7;1-2-3-4;;1-2;/h5-8,18H,9-14H2,1-4H3,(H,22,26);2*4-7,22H,8-11H2,1-3H3;2-5,15,17H,6-11H2,1H3,(H,18,21);4-7,12,21H,8-11H2,1-3H3;4-7,12H,8-11H2,1-3H3;3H,1,4H2,2H3,(H,6,7);2,4H,1,3H2;1H4;2H;1H3/b;2*18-14-;;17-12+;;;;;;
InChIKeyDGNAZLVNIOINAT-ZXPSFFLQSA-N
XLogP15.85
TPSA499.95 Ų
H-Bond Donors10
H-Bond Acceptors34
Rotatable Bonds19
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002223.01
LogP ≤ 515.85
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Analyze azane;tert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate;bis(tert-butyl 4-[4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]piperazine-1-carboxylate);tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[(E)-hydroxyiminomethyl]phenyl]piperazine-1-carboxylate;hypochlorous acid;methane;N-[[3-(4-piperazin-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;prop-2-en-1-ol;N-prop-2-enylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate
CID 20619496
N-[[(5S)-3-[4-[4-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59749515
N-[[(5S)-3-[4-[4-[(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59749465
N-[[3-(2-piperazin-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 22509419
N-[[3-[4-[4-[2-[bis(2-hydroxyethyl)amino]acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 25253390
N-[[(5R)-3-(3,4-difluoro-5-piperazin-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 10882302
tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[3-(4-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(prop-2-ynoylamino)pyrrolidine-1-carboxylate;4-chlorobenzaldehyde;(1Z)-4-chloro-N-hydroxybenzenecarboximidoyl chloride;3-(4-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,2-oxazole-5-carboxamide;(NE)-N-[(4-chlorophenyl)methylidene]hydroxylamine
CID 172921092
N-[[3-[4-(4-formylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 14987724
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881
ethane;N-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 143585924
N-[[2-oxo-3-(4-piperazin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21462605
tert-butyl 4-[5-[(Z)-hydroxyiminomethyl]-2-pyridinyl]piperazine-1-carboxylate
CID 124502961

Frequently Asked Questions

What is the IUPAC name of azane;tert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate;bis(tert-butyl 4-[4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]piperazine-1-carboxylate);tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[(E)-hydroxyiminomethyl]phenyl]piperazine-1-carboxylate;hypochlorous acid;methane;N-[[3-(4-piperazin-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;prop-2-en-1-ol;N-prop-2-enylacetamide?
The IUPAC name of azane;tert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate;bis(tert-butyl 4-[4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]piperazine-1-carboxylate);tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[(E)-hydroxyiminomethyl]phenyl]piperazine-1-carboxylate;hypochlorous acid;methane;N-[[3-(4-piperazin-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;prop-2-en-1-ol;N-prop-2-enylacetamide (CID 172936658) is azane;tert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate;bis(tert-butyl 4-[4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]piperazine-1-carboxylate);tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[(E)-hydroxyiminomethyl]phenyl]piperazine-1-carboxylate;hypochlorous acid;methane;N-[[3-(4-piperazin-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;prop-2-en-1-ol;N-prop-2-enylacetamide.
What is the SMILES notation for azane;tert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate;bis(tert-butyl 4-[4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]piperazine-1-carboxylate);tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[(E)-hydroxyiminomethyl]phenyl]piperazine-1-carboxylate;hypochlorous acid;methane;N-[[3-(4-piperazin-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;prop-2-en-1-ol;N-prop-2-enylacetamide?
The canonical SMILES for azane;tert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate;bis(tert-butyl 4-[4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]piperazine-1-carboxylate);tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[(E)-hydroxyiminomethyl]phenyl]piperazine-1-carboxylate;hypochlorous acid;methane;N-[[3-(4-piperazin-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;prop-2-en-1-ol;N-prop-2-enylacetamide is C.C=CCNC(C)=O.C=CCO.CC(=O)NCC1CC(c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)=NO1.CC(=O)NCC1CC(c2ccc(N3CCNCC3)cc2)=NO1.CC(C)(C)OC(=O)N1CCN(c2ccc(/C(Cl)=N/O)cc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(/C(Cl)=N/O)cc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(/C=N/O)cc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(C=O)cc2)CC1.N.OCl.
What is the InChIKey of azane;tert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate;bis(tert-butyl 4-[4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]piperazine-1-carboxylate);tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[(E)-hydroxyiminomethyl]phenyl]piperazine-1-carboxylate;hypochlorous acid;methane;N-[[3-(4-piperazin-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;prop-2-en-1-ol;N-prop-2-enylacetamide?
The InChIKey is DGNAZLVNIOINAT-ZXPSFFLQSA-N. The full InChI is InChI=1S/C21H30N4O4.2C16H22ClN3O3.C16H22N4O2.C16H23N3O3.C16H22N2O3.C5H9NO.C3H6O.CH4.ClHO.H3N/c1-15(26)22-14-18-13-19(23-29-18)16-5-7-17(8-6-16)24-9-11-25(12-10-24)20(27)28-21(2,3)4;2*1-16(2,3)23-15(21)20-10-8-19(9-11-20)13-6-4-12(5-7-13)14(17)18-22;1-12(21)18-11-15-10-16(19-22-15)13-2-4-14(5-3-13)20-8-6-17-7-9-20;1-16(2,3)22-15(20)19-10-8-18(9-11-19)14-6-4-13(5-7-14)12-17-21;1-16(2,3)21-15(20)18-10-8-17(9-11-18)14-6-4-13(12-19)5-7-14;1-3-4-6-5(2)7;1-2-3-4;;1-2;/h5-8,18H,9-14H2,1-4H3,(H,22,26);2*4-7,22H,8-11H2,1-3H3;2-5,15,17H,6-11H2,1H3,(H,18,21);4-7,12,21H,8-11H2,1-3H3;4-7,12H,8-11H2,1-3H3;3H,1,4H2,2H3,(H,6,7);2,4H,1,3H2;1H4;2H;1H3/b;2*18-14-;;17-12+;;;;;;.
What are the key properties of azane;tert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate;bis(tert-butyl 4-[4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]piperazine-1-carboxylate);tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[(E)-hydroxyiminomethyl]phenyl]piperazine-1-carboxylate;hypochlorous acid;methane;N-[[3-(4-piperazin-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;prop-2-en-1-ol;N-prop-2-enylacetamide?
azane;tert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate;bis(tert-butyl 4-[4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]piperazine-1-carboxylate);tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[(E)-hydroxyiminomethyl]phenyl]piperazine-1-carboxylate;hypochlorous acid;methane;N-[[3-(4-piperazin-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;prop-2-en-1-ol;N-prop-2-enylacetamide has a molecular weight of 2223.01 g/mol, XLogP of 15.85, 19 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for azane;tert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate;bis(tert-butyl 4-[4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]piperazine-1-carboxylate);tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[(E)-hydroxyiminomethyl]phenyl]piperazine-1-carboxylate;hypochlorous acid;methane;N-[[3-(4-piperazin-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;prop-2-en-1-ol;N-prop-2-enylacetamide is sourced from PubChem (CID 172936658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).