1-(6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)triazole-4,5-dicarboxamide

C21H19N7O4S — CID 4988066

IUPAC1-(6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)triazole-4,5-dicarboxamide
SMILESNC(=O)c1nnn(C2CCN3C(=O)c4cc(-c5cccs5)ccc4NC(=O)C3C2)c1C(N)=O
InChIInChI=1S/C21H19N7O4S/c22-18(29)16-17(19(23)30)28(26-25-16)11-5-6-27-14(9-11)20(31)24-13-4-3-10(8-12(13)21(27)32)15-2-1-7-33-15/h1-4,7-8,11,14H,5-6,9H2,(H2,22,29)(H2,23,30)(H,24,31)
InChIKeyLWSYRLZBHAEHEH-UHFFFAOYSA-N
MW465.50 g/mol
LogP1.00
Rot. Bonds4

About 1-(6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)triazole-4,5-dicarboxamide

1-(6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)triazole-4,5-dicarboxamide (PubChem CID 4988066) has the molecular formula C21H19N7O4S and a molecular weight of 465.50 g/mol. Its IUPAC name is 1-(6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)triazole-4,5-dicarboxamide.

Molecular Properties

Compound Name1-(6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)triazole-4,5-dicarboxamide
PubChem CID4988066
Molecular FormulaC21H19N7O4S
Molecular Weight465.50 g/mol
Exact Mass465.12
IUPAC Name1-(6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)triazole-4,5-dicarboxamide
SMILESNC(=O)c1nnn(C2CCN3C(=O)c4cc(-c5cccs5)ccc4NC(=O)C3C2)c1C(N)=O
InChIInChI=1S/C21H19N7O4S/c22-18(29)16-17(19(23)30)28(26-25-16)11-5-6-27-14(9-11)20(31)24-13-4-3-10(8-12(13)21(27)32)15-2-1-7-33-15/h1-4,7-8,11,14H,5-6,9H2,(H2,22,29)(H2,23,30)(H,24,31)
InChIKeyLWSYRLZBHAEHEH-UHFFFAOYSA-N
XLogP1.00
TPSA166.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-(6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)triazole-4,5-dicarboxamide with MolForge

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Related Compounds

1-[(6aS,8S)-2-(2,4-dimethoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]triazole-4,5-dicarboxamide
CID 11911512
N-(6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)-4-(trifluoromethyl)benzamide
CID 3288988
N-[(6aS,8S)-6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide
CID 11882880
N-(6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)-1-methylpyrrole-2-carboxamide
CID 3715641
3-(2-hydroxy-2-phenylacetyl)-9-thiophen-2-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 3765286
5-[[(6aS,8S)-6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-3,3-dimethyl-5-oxopentanoate
CID 9424185
N-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)-3-fluorobenzamide
CID 73148143
N-[(6aS,8S)-6,12-dioxo-2-thiophen-3-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide
CID 9424302
1-[3-(2-methylpropyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]triazole-4,5-dicarboxamide
CID 3703996
N-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)thiophene-2-sulfonamide
CID 73148144
N-[(6aS,8S)-2-(2,4-difluorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide
CID 28963221
(6aS,8S)-8-amino-2-(4-chlorophenyl)-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
CID 25390921

Frequently Asked Questions

What is the IUPAC name of 1-(6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)triazole-4,5-dicarboxamide?
The IUPAC name of 1-(6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)triazole-4,5-dicarboxamide (CID 4988066) is 1-(6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)triazole-4,5-dicarboxamide.
What is the SMILES notation for 1-(6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)triazole-4,5-dicarboxamide?
The canonical SMILES for 1-(6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)triazole-4,5-dicarboxamide is NC(=O)c1nnn(C2CCN3C(=O)c4cc(-c5cccs5)ccc4NC(=O)C3C2)c1C(N)=O.
What is the InChIKey of 1-(6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)triazole-4,5-dicarboxamide?
The InChIKey is LWSYRLZBHAEHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O4S/c22-18(29)16-17(19(23)30)28(26-25-16)11-5-6-27-14(9-11)20(31)24-13-4-3-10(8-12(13)21(27)32)15-2-1-7-33-15/h1-4,7-8,11,14H,5-6,9H2,(H2,22,29)(H2,23,30)(H,24,31).
What are the key properties of 1-(6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)triazole-4,5-dicarboxamide?
1-(6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)triazole-4,5-dicarboxamide has a molecular weight of 465.50 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)triazole-4,5-dicarboxamide is sourced from PubChem (CID 4988066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).