tris(1,3-benzoxazole);tert-butyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylate;methyl piperidine-3-carboxylate;morpholine;2-morpholin-4-yl-1,3-benzoxazole

C82H104N14O16 — CID 163968378

IUPACtris(1,3-benzoxazole);tert-butyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylate;methyl piperidine-3-carboxylate;morpholine;2-morpholin-4-yl-1,3-benzoxazole
SMILESC1COCCN1.CC(C)(C)OC(=O)N1CCN(c2nc3ccccc3o2)CC1.CC(C)(C)OC(=O)N1CCNCC1.COC(=O)C1CCCN(c2nc3ccccc3o2)C1.COC(=O)C1CCCNC1.c1ccc2oc(N3CCOCC3)nc2c1.c1ccc2ocnc2c1.c1ccc2ocnc2c1.c1ccc2ocnc2c1
InChIInChI=1S/C16H21N3O3.C14H16N2O3.C11H12N2O2.C9H18N2O2.C7H13NO2.3C7H5NO.C4H9NO/c1-16(2,3)22-15(20)19-10-8-18(9-11-19)14-17-12-6-4-5-7-13(12)21-14;1-18-13(17)10-5-4-8-16(9-10)14-15-11-6-2-3-7-12(11)19-14;1-2-4-10-9(3-1)12-11(15-10)13-5-7-14-8-6-13;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-10-7(9)6-3-2-4-8-5-6;3*1-2-4-7-6(3-1)8-5-9-7;1-3-6-4-2-5-1/h4-7H,8-11H2,1-3H3;2-3,6-7,10H,4-5,8-9H2,1H3;1-4H,5-8H2;10H,4-7H2,1-3H3;6,8H,2-5H2,1H3;3*1-5H;5H,1-4H2
InChIKeySNVDPENBLBYTLR-UHFFFAOYSA-N
MW1541.82 g/mol
LogP12.84
Rot. Bonds5

About tris(1,3-benzoxazole);tert-butyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylate;methyl piperidine-3-carboxylate;morpholine;2-morpholin-4-yl-1,3-benzoxazole

tris(1,3-benzoxazole);tert-butyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylate;methyl piperidine-3-carboxylate;morpholine;2-morpholin-4-yl-1,3-benzoxazole (PubChem CID 163968378) has the molecular formula C82H104N14O16 and a molecular weight of 1541.82 g/mol. Its IUPAC name is tris(1,3-benzoxazole);tert-butyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylate;methyl piperidine-3-carboxylate;morpholine;2-morpholin-4-yl-1,3-benzoxazole.

Molecular Properties

Compound Nametris(1,3-benzoxazole);tert-butyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylate;methyl piperidine-3-carboxylate;morpholine;2-morpholin-4-yl-1,3-benzoxazole
PubChem CID163968378
Molecular FormulaC82H104N14O16
Molecular Weight1541.82 g/mol
Exact Mass1540.78
IUPAC Nametris(1,3-benzoxazole);tert-butyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylate;methyl piperidine-3-carboxylate;morpholine;2-morpholin-4-yl-1,3-benzoxazole
SMILESC1COCCN1.CC(C)(C)OC(=O)N1CCN(c2nc3ccccc3o2)CC1.CC(C)(C)OC(=O)N1CCNCC1.COC(=O)C1CCCN(c2nc3ccccc3o2)C1.COC(=O)C1CCCNC1.c1ccc2oc(N3CCOCC3)nc2c1.c1ccc2ocnc2c1.c1ccc2ocnc2c1.c1ccc2ocnc2c1
InChIInChI=1S/C16H21N3O3.C14H16N2O3.C11H12N2O2.C9H18N2O2.C7H13NO2.3C7H5NO.C4H9NO/c1-16(2,3)22-15(20)19-10-8-18(9-11-19)14-17-12-6-4-5-7-13(12)21-14;1-18-13(17)10-5-4-8-16(9-10)14-15-11-6-2-3-7-12(11)19-14;1-2-4-10-9(3-1)12-11(15-10)13-5-7-14-8-6-13;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-10-7(9)6-3-2-4-8-5-6;3*1-2-4-7-6(3-1)8-5-9-7;1-3-6-4-2-5-1/h4-7H,8-11H2,1-3H3;2-3,6-7,10H,4-5,8-9H2,1H3;1-4H,5-8H2;10H,4-7H2,1-3H3;6,8H,2-5H2,1H3;3*1-5H;5H,1-4H2
InChIKeySNVDPENBLBYTLR-UHFFFAOYSA-N
XLogP12.84
TPSA332.13 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds5
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001541.82
LogP ≤ 512.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tris(1,3-benzoxazole);tert-butyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylate;methyl piperidine-3-carboxylate;morpholine;2-morpholin-4-yl-1,3-benzoxazole with MolForge

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Related Compounds

2-(2-methylpropyl)-6-(oxan-3-yl)pyridine;2-(2-methylpropyl)-6-[(3R)-oxan-3-yl]pyridine;2-(2-methylpropyl)-6-[(3S)-oxan-3-yl]pyridine;(5R)-9-[6-(2-methylpropyl)-2-pyridinyl]-2,6-dioxa-9-azaspiro[4.5]decane;(5S)-9-[6-(2-methylpropyl)-2-pyridinyl]-2,6-dioxa-9-azaspiro[4.5]decane;9-[6-(2-methylpropyl)-2-pyridinyl]-2,6-dioxa-9-azaspiro[4.5]decane;4-[6-(2-methylpropyl)-2-pyridinyl]morpholine;2-(2-methylpropyl)-6-pyrrolidin-1-ylpyridine;6-(1-oxa-8-azaspiro[4.5]decan-8-yl)-N-propan-2-ylpyridin-2-amine;N-propan-2-yl-1,3-benzoxazol-4-amine
CID 157126556
2-butan-2-yloxy-1,3-benzoxazole;2-butoxy-1,3-benzoxazole;N-butyl-1,3-benzoxazol-2-amine;N-ethyl-1,3-benzoxazol-2-amine;N-methyl-1,3-benzoxazol-2-amine;2-[(2-methylpropan-2-yl)oxy]-1,3-benzoxazole;2-(2-methylpropoxy)-1,3-benzoxazole;N-(2-methylpropyl)-1,3-benzoxazol-2-amine;N-propan-2-yl-1,3-benzoxazol-2-amine;2-propan-2-yloxy-1,3-benzoxazole;N-propyl-1,3-benzoxazol-2-amine
CID 157400403
(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid;tert-butyl (2S)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 158041041
(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid;tert-butyl (2S,4R)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 158041042
(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3R,5S)-5-(phenylmethoxymethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;tert-butyl (2S,4R)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate;hydrochloride
CID 158161925
(2S)-1-(1,3-benzoxazol-2-yl)-N-[(5S)-5-(phenylmethoxymethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;tert-butyl (2S)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate;hydrochloride
CID 158161926
(2S)-1-(1,3-benzoxazol-2-yl)-N-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethyl]piperidine-2-carboxamide;tert-butyl (3R,5S)-4-[2-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]ethyl]-3,5-dimethylpiperazine-1-carboxylate
CID 158341325
(2S)-1-(1,3-benzoxazol-2-yl)-N-piperidin-4-ylpiperidine-2-carboxamide;tert-butyl 4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]piperidine-1-carboxylate
CID 158835646
2-(azepan-1-yl)-1,3-benzoxazole;[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl formate;N-benzyl-1,3-benzoxazol-2-amine;N-benzyl-N-methyl-1,3-benzoxazol-2-amine;N-(cyclopropylmethyl)-1,3-benzoxazol-2-amine;N-(2,2-dimethylpropyl)-1,3-benzoxazol-2-amine;methane;2-methyl-1,3-benzoxazole;2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;2-(2-methylpiperidin-1-yl)-1,3-benzoxazole;N-phenyl-1,3-benzoxazol-2-amine;N-(2-phenylethyl)-1,3-benzoxazol-2-amine;2-(4-phenylpiperidin-1-yl)-1,3-benzoxazole;bis(2-piperidin-1-yl-1,3-benzoxazole);N-propan-2-yl-1,3-benzoxazol-2-amine;N-prop-2-enyl-1,3-benzoxazol-2-amine;2-pyrrolidin-1-yl-1,3-benzoxazole
CID 161025960
(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-pyrrolidin-3-yl]piperidine-2-carboxamide
CID 161206719
(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-pyrrolidin-3-yl]piperidine-2-carboxamide
CID 162160906

Frequently Asked Questions

What is the IUPAC name of tris(1,3-benzoxazole);tert-butyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylate;methyl piperidine-3-carboxylate;morpholine;2-morpholin-4-yl-1,3-benzoxazole?
The IUPAC name of tris(1,3-benzoxazole);tert-butyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylate;methyl piperidine-3-carboxylate;morpholine;2-morpholin-4-yl-1,3-benzoxazole (CID 163968378) is tris(1,3-benzoxazole);tert-butyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylate;methyl piperidine-3-carboxylate;morpholine;2-morpholin-4-yl-1,3-benzoxazole.
What is the SMILES notation for tris(1,3-benzoxazole);tert-butyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylate;methyl piperidine-3-carboxylate;morpholine;2-morpholin-4-yl-1,3-benzoxazole?
The canonical SMILES for tris(1,3-benzoxazole);tert-butyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylate;methyl piperidine-3-carboxylate;morpholine;2-morpholin-4-yl-1,3-benzoxazole is C1COCCN1.CC(C)(C)OC(=O)N1CCN(c2nc3ccccc3o2)CC1.CC(C)(C)OC(=O)N1CCNCC1.COC(=O)C1CCCN(c2nc3ccccc3o2)C1.COC(=O)C1CCCNC1.c1ccc2oc(N3CCOCC3)nc2c1.c1ccc2ocnc2c1.c1ccc2ocnc2c1.c1ccc2ocnc2c1.
What is the InChIKey of tris(1,3-benzoxazole);tert-butyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylate;methyl piperidine-3-carboxylate;morpholine;2-morpholin-4-yl-1,3-benzoxazole?
The InChIKey is SNVDPENBLBYTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3.C14H16N2O3.C11H12N2O2.C9H18N2O2.C7H13NO2.3C7H5NO.C4H9NO/c1-16(2,3)22-15(20)19-10-8-18(9-11-19)14-17-12-6-4-5-7-13(12)21-14;1-18-13(17)10-5-4-8-16(9-10)14-15-11-6-2-3-7-12(11)19-14;1-2-4-10-9(3-1)12-11(15-10)13-5-7-14-8-6-13;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-10-7(9)6-3-2-4-8-5-6;3*1-2-4-7-6(3-1)8-5-9-7;1-3-6-4-2-5-1/h4-7H,8-11H2,1-3H3;2-3,6-7,10H,4-5,8-9H2,1H3;1-4H,5-8H2;10H,4-7H2,1-3H3;6,8H,2-5H2,1H3;3*1-5H;5H,1-4H2.
What are the key properties of tris(1,3-benzoxazole);tert-butyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylate;methyl piperidine-3-carboxylate;morpholine;2-morpholin-4-yl-1,3-benzoxazole?
tris(1,3-benzoxazole);tert-butyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylate;methyl piperidine-3-carboxylate;morpholine;2-morpholin-4-yl-1,3-benzoxazole has a molecular weight of 1541.82 g/mol, XLogP of 12.84, 5 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,3-benzoxazole);tert-butyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylate;methyl piperidine-3-carboxylate;morpholine;2-morpholin-4-yl-1,3-benzoxazole is sourced from PubChem (CID 163968378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).