1H-3,1-benzoxazine-2,4-dione;tert-butyl 3-[3-[[amino(methylsulfanyl)methylidene]amino]phenyl]piperidine-1-carboxylate;tert-butyl 3-(3-aminophenyl)piperidine-1-carboxylate;tert-butyl 3-[3-(carbamothioylamino)phenyl]piperidine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;di(imidazol-1-yl)methanethione;iodomethane;2-(3-piperidin-3-ylanilino)-3H-quinazolin-4-one

C92H114ClIN20O10S3 — CID 157083541

IUPAC1H-3,1-benzoxazine-2,4-dione;tert-butyl 3-[3-[[amino(methylsulfanyl)methylidene]amino]phenyl]piperidine-1-carboxylate;tert-butyl 3-(3-aminophenyl)piperidine-1-carboxylate;tert-butyl 3-[3-(carbamothioylamino)phenyl]piperidine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;di(imidazol-1-yl)methanethione;iodomethane;2-(3-piperidin-3-ylanilino)-3H-quinazolin-4-one
SMILESCC(C)(C)OC(=O)N1CCCC(c2cccc(N)c2)C1.CC(C)(C)OC(=O)N1CCCC(c2cccc(NC(N)=S)c2)C1.CI.CS/C(N)=N\c1cccc(C2CCCN(C(=O)OC(C)(C)C)C2)c1.Clc1ncnc2[nH]ccc12.O=c1[nH]c(Nc2cccc(C3CCCNC3)c2)nc2ccccc12.O=c1[nH]c2ccccc2c(=O)o1.S=C(n1ccnc1)n1ccnc1
InChIInChI=1S/C19H20N4O.C18H27N3O2S.C17H25N3O2S.C16H24N2O2.C8H5NO3.C7H6N4S.C6H4ClN3.CH3I/c24-18-16-8-1-2-9-17(16)22-19(23-18)21-15-7-3-5-13(11-15)14-6-4-10-20-12-14;1-18(2,3)23-17(22)21-10-6-8-14(12-21)13-7-5-9-15(11-13)20-16(19)24-4;1-17(2,3)22-16(21)20-9-5-7-13(11-20)12-6-4-8-14(10-12)19-15(18)23;1-16(2,3)20-15(19)18-9-5-7-13(11-18)12-6-4-8-14(17)10-12;10-7-5-3-1-2-4-6(5)9-8(11)12-7;12-7(10-3-1-8-5-10)11-4-2-9-6-11;7-5-4-1-2-8-6(4)10-3-9-5;1-2/h1-3,5,7-9,11,14,20H,4,6,10,12H2,(H2,21,22,23,24);5,7,9,11,14H,6,8,10,12H2,1-4H3,(H2,19,20);4,6,8,10,13H,5,7,9,11H2,1-3H3,(H3,18,19,23);4,6,8,10,13H,5,7,9,11,17H2,1-3H3;1-4H,(H,9,11);1-6H;1-3H,(H,8,9,10);1H3
InChIKeyADVFFZUPCKODDR-UHFFFAOYSA-N
MW1918.61 g/mol
LogP17.99
Rot. Bonds8

About 1H-3,1-benzoxazine-2,4-dione;tert-butyl 3-[3-[[amino(methylsulfanyl)methylidene]amino]phenyl]piperidine-1-carboxylate;tert-butyl 3-(3-aminophenyl)piperidine-1-carboxylate;tert-butyl 3-[3-(carbamothioylamino)phenyl]piperidine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;di(imidazol-1-yl)methanethione;iodomethane;2-(3-piperidin-3-ylanilino)-3H-quinazolin-4-one

1H-3,1-benzoxazine-2,4-dione;tert-butyl 3-[3-[[amino(methylsulfanyl)methylidene]amino]phenyl]piperidine-1-carboxylate;tert-butyl 3-(3-aminophenyl)piperidine-1-carboxylate;tert-butyl 3-[3-(carbamothioylamino)phenyl]piperidine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;di(imidazol-1-yl)methanethione;iodomethane;2-(3-piperidin-3-ylanilino)-3H-quinazolin-4-one (PubChem CID 157083541) has the molecular formula C92H114ClIN20O10S3 and a molecular weight of 1918.61 g/mol. Its IUPAC name is 1H-3,1-benzoxazine-2,4-dione;tert-butyl 3-[3-[[amino(methylsulfanyl)methylidene]amino]phenyl]piperidine-1-carboxylate;tert-butyl 3-(3-aminophenyl)piperidine-1-carboxylate;tert-butyl 3-[3-(carbamothioylamino)phenyl]piperidine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;di(imidazol-1-yl)methanethione;iodomethane;2-(3-piperidin-3-ylanilino)-3H-quinazolin-4-one.

Molecular Properties

Compound Name1H-3,1-benzoxazine-2,4-dione;tert-butyl 3-[3-[[amino(methylsulfanyl)methylidene]amino]phenyl]piperidine-1-carboxylate;tert-butyl 3-(3-aminophenyl)piperidine-1-carboxylate;tert-butyl 3-[3-(carbamothioylamino)phenyl]piperidine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;di(imidazol-1-yl)methanethione;iodomethane;2-(3-piperidin-3-ylanilino)-3H-quinazolin-4-one
PubChem CID157083541
Molecular FormulaC92H114ClIN20O10S3
Molecular Weight1918.61 g/mol
Exact Mass1916.69
IUPAC Name1H-3,1-benzoxazine-2,4-dione;tert-butyl 3-[3-[[amino(methylsulfanyl)methylidene]amino]phenyl]piperidine-1-carboxylate;tert-butyl 3-(3-aminophenyl)piperidine-1-carboxylate;tert-butyl 3-[3-(carbamothioylamino)phenyl]piperidine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;di(imidazol-1-yl)methanethione;iodomethane;2-(3-piperidin-3-ylanilino)-3H-quinazolin-4-one
SMILESCC(C)(C)OC(=O)N1CCCC(c2cccc(N)c2)C1.CC(C)(C)OC(=O)N1CCCC(c2cccc(NC(N)=S)c2)C1.CI.CS/C(N)=N\c1cccc(C2CCCN(C(=O)OC(C)(C)C)C2)c1.Clc1ncnc2[nH]ccc12.O=c1[nH]c(Nc2cccc(C3CCCNC3)c2)nc2ccccc12.O=c1[nH]c2ccccc2c(=O)o1.S=C(n1ccnc1)n1ccnc1
InChIInChI=1S/C19H20N4O.C18H27N3O2S.C17H25N3O2S.C16H24N2O2.C8H5NO3.C7H6N4S.C6H4ClN3.CH3I/c24-18-16-8-1-2-9-17(16)22-19(23-18)21-15-7-3-5-13(11-15)14-6-4-10-20-12-14;1-18(2,3)23-17(22)21-10-6-8-14(12-21)13-7-5-9-15(11-13)20-16(19)24-4;1-17(2,3)22-16(21)20-9-5-7-13(11-20)12-6-4-8-14(10-12)19-15(18)23;1-16(2,3)20-15(19)18-9-5-7-13(11-18)12-6-4-8-14(17)10-12;10-7-5-3-1-2-4-6(5)9-8(11)12-7;12-7(10-3-1-8-5-10)11-4-2-9-6-11;7-5-4-1-2-8-6(4)10-3-9-5;1-2/h1-3,5,7-9,11,14,20H,4,6,10,12H2,(H2,21,22,23,24);5,7,9,11,14H,6,8,10,12H2,1-4H3,(H2,19,20);4,6,8,10,13H,5,7,9,11H2,1-3H3,(H3,18,19,23);4,6,8,10,13H,5,7,9,11,17H2,1-3H3;1-4H,(H,9,11);1-6H;1-3H,(H,8,9,10);1H3
InChIKeyADVFFZUPCKODDR-UHFFFAOYSA-N
XLogP17.99
TPSA401.16 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds8
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001918.61
LogP ≤ 517.99
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1H-3,1-benzoxazine-2,4-dione;tert-butyl 3-[3-[[amino(methylsulfanyl)methylidene]amino]phenyl]piperidine-1-carboxylate;tert-butyl 3-(3-aminophenyl)piperidine-1-carboxylate;tert-butyl 3-[3-(carbamothioylamino)phenyl]piperidine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;di(imidazol-1-yl)methanethione;iodomethane;2-(3-piperidin-3-ylanilino)-3H-quinazolin-4-one with MolForge

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Related Compounds

tert-butyl 3-carbamothioylpiperidine-1-carboxylate;tert-butyl 3-carbamoylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 3-[4-(phenylcarbamoylamino)-1,3-thiazol-2-yl]piperidine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethyl 3-bromo-2-oxopropanoate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-thiazole-4-carboxylate;1-phenyl-3-[2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea;piperidine-3-carboxamide;[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]phosphanyl-dithiophosphorosophosphane
CID 162061889
dipotassium;benzyl N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;tert-butyl 3-[3-(phenylmethoxycarbonylamino)phenyl]piperidine-1-carboxylate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;hydride;methanol;3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]aniline;1-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]-3-phenylurea;oxido formate;phenyl N-[3-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]phenyl]carbamate;1-phenyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 161038326
tert-butyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)amino]-4-pyridinyl]piperazine-1-carboxylate
CID 171795691
tert-butyl 3-aminopiperidine-1-carboxylate;di(imidazol-1-yl)methanethione;4,6-dimethylpyridin-2-amine;bis(N-(4,6-dimethyl-2-pyridinyl)imidazole-1-carbothioamide);N-(4,6-dimethyl-2-pyridinyl)-3-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carbothioamide;methane;bis(2-piperidin-3-yl-1-[3-(trifluoromethyl)phenyl]ethanone);3-(trifluoromethyl)benzoyl chloride
CID 159319746
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate
CID 166539588
tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate
CID 175832578
(2S)-2-amino-2-phenyl-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]acetamide
CID 51000857
2,6-dichloro-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide
CID 51000696
molecular hydrogen;1-phenyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]phenyl]urea
CID 160659787
4-methoxy-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide
CID 51000694
tert-butyl (3R)-3-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-(benzenesulfonyl)amino]piperidine-1-carboxylate
CID 67982453
1-[2-(2-hydroxypropan-2-yl)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 67986366

Frequently Asked Questions

What is the IUPAC name of 1H-3,1-benzoxazine-2,4-dione;tert-butyl 3-[3-[[amino(methylsulfanyl)methylidene]amino]phenyl]piperidine-1-carboxylate;tert-butyl 3-(3-aminophenyl)piperidine-1-carboxylate;tert-butyl 3-[3-(carbamothioylamino)phenyl]piperidine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;di(imidazol-1-yl)methanethione;iodomethane;2-(3-piperidin-3-ylanilino)-3H-quinazolin-4-one?
The IUPAC name of 1H-3,1-benzoxazine-2,4-dione;tert-butyl 3-[3-[[amino(methylsulfanyl)methylidene]amino]phenyl]piperidine-1-carboxylate;tert-butyl 3-(3-aminophenyl)piperidine-1-carboxylate;tert-butyl 3-[3-(carbamothioylamino)phenyl]piperidine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;di(imidazol-1-yl)methanethione;iodomethane;2-(3-piperidin-3-ylanilino)-3H-quinazolin-4-one (CID 157083541) is 1H-3,1-benzoxazine-2,4-dione;tert-butyl 3-[3-[[amino(methylsulfanyl)methylidene]amino]phenyl]piperidine-1-carboxylate;tert-butyl 3-(3-aminophenyl)piperidine-1-carboxylate;tert-butyl 3-[3-(carbamothioylamino)phenyl]piperidine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;di(imidazol-1-yl)methanethione;iodomethane;2-(3-piperidin-3-ylanilino)-3H-quinazolin-4-one.
What is the SMILES notation for 1H-3,1-benzoxazine-2,4-dione;tert-butyl 3-[3-[[amino(methylsulfanyl)methylidene]amino]phenyl]piperidine-1-carboxylate;tert-butyl 3-(3-aminophenyl)piperidine-1-carboxylate;tert-butyl 3-[3-(carbamothioylamino)phenyl]piperidine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;di(imidazol-1-yl)methanethione;iodomethane;2-(3-piperidin-3-ylanilino)-3H-quinazolin-4-one?
The canonical SMILES for 1H-3,1-benzoxazine-2,4-dione;tert-butyl 3-[3-[[amino(methylsulfanyl)methylidene]amino]phenyl]piperidine-1-carboxylate;tert-butyl 3-(3-aminophenyl)piperidine-1-carboxylate;tert-butyl 3-[3-(carbamothioylamino)phenyl]piperidine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;di(imidazol-1-yl)methanethione;iodomethane;2-(3-piperidin-3-ylanilino)-3H-quinazolin-4-one is CC(C)(C)OC(=O)N1CCCC(c2cccc(N)c2)C1.CC(C)(C)OC(=O)N1CCCC(c2cccc(NC(N)=S)c2)C1.CI.CS/C(N)=N\c1cccc(C2CCCN(C(=O)OC(C)(C)C)C2)c1.Clc1ncnc2[nH]ccc12.O=c1[nH]c(Nc2cccc(C3CCCNC3)c2)nc2ccccc12.O=c1[nH]c2ccccc2c(=O)o1.S=C(n1ccnc1)n1ccnc1.
What is the InChIKey of 1H-3,1-benzoxazine-2,4-dione;tert-butyl 3-[3-[[amino(methylsulfanyl)methylidene]amino]phenyl]piperidine-1-carboxylate;tert-butyl 3-(3-aminophenyl)piperidine-1-carboxylate;tert-butyl 3-[3-(carbamothioylamino)phenyl]piperidine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;di(imidazol-1-yl)methanethione;iodomethane;2-(3-piperidin-3-ylanilino)-3H-quinazolin-4-one?
The InChIKey is ADVFFZUPCKODDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O.C18H27N3O2S.C17H25N3O2S.C16H24N2O2.C8H5NO3.C7H6N4S.C6H4ClN3.CH3I/c24-18-16-8-1-2-9-17(16)22-19(23-18)21-15-7-3-5-13(11-15)14-6-4-10-20-12-14;1-18(2,3)23-17(22)21-10-6-8-14(12-21)13-7-5-9-15(11-13)20-16(19)24-4;1-17(2,3)22-16(21)20-9-5-7-13(11-20)12-6-4-8-14(10-12)19-15(18)23;1-16(2,3)20-15(19)18-9-5-7-13(11-18)12-6-4-8-14(17)10-12;10-7-5-3-1-2-4-6(5)9-8(11)12-7;12-7(10-3-1-8-5-10)11-4-2-9-6-11;7-5-4-1-2-8-6(4)10-3-9-5;1-2/h1-3,5,7-9,11,14,20H,4,6,10,12H2,(H2,21,22,23,24);5,7,9,11,14H,6,8,10,12H2,1-4H3,(H2,19,20);4,6,8,10,13H,5,7,9,11H2,1-3H3,(H3,18,19,23);4,6,8,10,13H,5,7,9,11,17H2,1-3H3;1-4H,(H,9,11);1-6H;1-3H,(H,8,9,10);1H3.
What are the key properties of 1H-3,1-benzoxazine-2,4-dione;tert-butyl 3-[3-[[amino(methylsulfanyl)methylidene]amino]phenyl]piperidine-1-carboxylate;tert-butyl 3-(3-aminophenyl)piperidine-1-carboxylate;tert-butyl 3-[3-(carbamothioylamino)phenyl]piperidine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;di(imidazol-1-yl)methanethione;iodomethane;2-(3-piperidin-3-ylanilino)-3H-quinazolin-4-one?
1H-3,1-benzoxazine-2,4-dione;tert-butyl 3-[3-[[amino(methylsulfanyl)methylidene]amino]phenyl]piperidine-1-carboxylate;tert-butyl 3-(3-aminophenyl)piperidine-1-carboxylate;tert-butyl 3-[3-(carbamothioylamino)phenyl]piperidine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;di(imidazol-1-yl)methanethione;iodomethane;2-(3-piperidin-3-ylanilino)-3H-quinazolin-4-one has a molecular weight of 1918.61 g/mol, XLogP of 17.99, 8 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-3,1-benzoxazine-2,4-dione;tert-butyl 3-[3-[[amino(methylsulfanyl)methylidene]amino]phenyl]piperidine-1-carboxylate;tert-butyl 3-(3-aminophenyl)piperidine-1-carboxylate;tert-butyl 3-[3-(carbamothioylamino)phenyl]piperidine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;di(imidazol-1-yl)methanethione;iodomethane;2-(3-piperidin-3-ylanilino)-3H-quinazolin-4-one is sourced from PubChem (CID 157083541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).