(4R)-N-[(6aS,8S)-2-(4-methylsulfanylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-1,3-thiazolidine-4-carboxamide

C24H26N4O3S2 — CID 11882905

IUPAC(4R)-N-[(6aS,8S)-2-(4-methylsulfanylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-1,3-thiazolidine-4-carboxamide
SMILESCSc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)[C@@H]4CSCN4)C[C@H]2C(=O)N3)cc1
InChIInChI=1S/C24H26N4O3S2/c1-32-17-5-2-14(3-6-17)15-4-7-19-18(10-15)24(31)28-9-8-16(11-21(28)23(30)27-19)26-22(29)20-12-33-13-25-20/h2-7,10,16,20-21,25H,8-9,11-13H2,1H3,(H,26,29)(H,27,30)/t16-,20-,21-/m0/s1
InChIKeyDQYZEESGENUTTL-NDXORKPFSA-N
MW482.63 g/mol
LogP2.78
Rot. Bonds4

About (4R)-N-[(6aS,8S)-2-(4-methylsulfanylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-1,3-thiazolidine-4-carboxamide

(4R)-N-[(6aS,8S)-2-(4-methylsulfanylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-1,3-thiazolidine-4-carboxamide (PubChem CID 11882905) has the molecular formula C24H26N4O3S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is (4R)-N-[(6aS,8S)-2-(4-methylsulfanylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-[(6aS,8S)-2-(4-methylsulfanylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-1,3-thiazolidine-4-carboxamide
PubChem CID11882905
Molecular FormulaC24H26N4O3S2
Molecular Weight482.63 g/mol
Exact Mass482.14
IUPAC Name(4R)-N-[(6aS,8S)-2-(4-methylsulfanylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-1,3-thiazolidine-4-carboxamide
SMILESCSc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)[C@@H]4CSCN4)C[C@H]2C(=O)N3)cc1
InChIInChI=1S/C24H26N4O3S2/c1-32-17-5-2-14(3-6-17)15-4-7-19-18(10-15)24(31)28-9-8-16(11-21(28)23(30)27-19)26-22(29)20-12-33-13-25-20/h2-7,10,16,20-21,25H,8-9,11-13H2,1H3,(H,26,29)(H,27,30)/t16-,20-,21-/m0/s1
InChIKeyDQYZEESGENUTTL-NDXORKPFSA-N
XLogP2.78
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4R)-N-[(6aS,8S)-2-(4-methylsulfanylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-1,3-thiazolidine-4-carboxamide with MolForge

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Related Compounds

(4S)-N-[(6aS,8S)-6,12-dioxo-2-[3-(trifluoromethyl)phenyl]-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-1,3-thiazolidine-4-carboxamide
CID 163012066
N-[(6aS,8S)-2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]piperidin-1-ium-4-carboxamide
CID 11866424
N-[(6aS,8S)-2-(4-methylsulfanylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]furan-2-carboxamide
CID 11865863
(2R)-N-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]pyrrolidine-2-carboxamide
CID 11866415
N-[2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-ethylbutanamide
CID 5020440
N-[2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide
CID 3729993
5-[[(6aR,8R)-2-(4-methylsulfanylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 163132409
N-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methylsulfanylacetamide
CID 9424299
N-[(6aS,8S)-2-(4-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]furan-2-carboxamide
CID 26763486
8-methoxy-2-(4-methylsulfanylphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 3875203
9-(4-methylsulfanylphenyl)-3-(piperidine-4-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 73138533
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

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(6aS,8S)-2-(4-methylsulfanylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-N-[(6aS,8S)-2-(4-methylsulfanylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-1,3-thiazolidine-4-carboxamide (CID 11882905) is (4R)-N-[(6aS,8S)-2-(4-methylsulfanylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-N-[(6aS,8S)-2-(4-methylsulfanylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-N-[(6aS,8S)-2-(4-methylsulfanylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-1,3-thiazolidine-4-carboxamide is CSc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)[C@@H]4CSCN4)C[C@H]2C(=O)N3)cc1.
What is the InChIKey of (4R)-N-[(6aS,8S)-2-(4-methylsulfanylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is DQYZEESGENUTTL-NDXORKPFSA-N. The full InChI is InChI=1S/C24H26N4O3S2/c1-32-17-5-2-14(3-6-17)15-4-7-19-18(10-15)24(31)28-9-8-16(11-21(28)23(30)27-19)26-22(29)20-12-33-13-25-20/h2-7,10,16,20-21,25H,8-9,11-13H2,1H3,(H,26,29)(H,27,30)/t16-,20-,21-/m0/s1.
What are the key properties of (4R)-N-[(6aS,8S)-2-(4-methylsulfanylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-1,3-thiazolidine-4-carboxamide?
(4R)-N-[(6aS,8S)-2-(4-methylsulfanylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 482.63 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(6aS,8S)-2-(4-methylsulfanylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 11882905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).