N-[3-chloro-4-(6,11-dihydrobenzo[b][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylsulfanylpyridine-3-carboxamide

C27H21ClN4O2S — CID 22099691

IUPACN-[3-chloro-4-(6,11-dihydrobenzo[b][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)Nc1ccc(C(=O)N2Cc3ccccc3Nc3ccccc32)c(Cl)c1
InChIInChI=1S/C27H21ClN4O2S/c1-35-26-20(8-6-14-29-26)25(33)30-18-12-13-19(21(28)15-18)27(34)32-16-17-7-2-3-9-22(17)31-23-10-4-5-11-24(23)32/h2-15,31H,16H2,1H3,(H,30,33)
InChIKeyBISCILAMXYMLAA-UHFFFAOYSA-N
MW501.01 g/mol
LogP6.61
Rot. Bonds4

About N-[3-chloro-4-(6,11-dihydrobenzo[b][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylsulfanylpyridine-3-carboxamide

N-[3-chloro-4-(6,11-dihydrobenzo[b][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylsulfanylpyridine-3-carboxamide (PubChem CID 22099691) has the molecular formula C27H21ClN4O2S and a molecular weight of 501.01 g/mol. Its IUPAC name is N-[3-chloro-4-(6,11-dihydrobenzo[b][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(6,11-dihydrobenzo[b][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylsulfanylpyridine-3-carboxamide
PubChem CID22099691
Molecular FormulaC27H21ClN4O2S
Molecular Weight501.01 g/mol
Exact Mass500.11
IUPAC NameN-[3-chloro-4-(6,11-dihydrobenzo[b][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)Nc1ccc(C(=O)N2Cc3ccccc3Nc3ccccc32)c(Cl)c1
InChIInChI=1S/C27H21ClN4O2S/c1-35-26-20(8-6-14-29-26)25(33)30-18-12-13-19(21(28)15-18)27(34)32-16-17-7-2-3-9-22(17)31-23-10-4-5-11-24(23)32/h2-15,31H,16H2,1H3,(H,30,33)
InChIKeyBISCILAMXYMLAA-UHFFFAOYSA-N
XLogP6.61
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.01
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-chloro-4-(6,11-dihydrobenzo[b][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylsulfanylpyridine-3-carboxamide 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

2-chloro-N-[4-(6,11-dihydropyrido[2,3-b][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]pyridine-3-carboxamide
CID 22100018
N-[4-chloro-3-(pyrrolidine-1-carbonyl)phenyl]-2-methylsulfanylpyridine-3-carboxamide
CID 155382799
N-[4-chloro-3-(piperidine-1-carbonyl)phenyl]-2-methylsulfanylpyridine-3-carboxamide
CID 155382960
N-[5-(6,11-dihydrobenzo[b][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-2-pyridin-4-ylbenzamide
CID 22099803
N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]-2-methylsulfanylbenzamide
CID 22099571
2-hydroxy-4-[(2-methylsulfanylpyridine-3-carbonyl)amino]benzoic acid
CID 43171833
N-[3-chloro-4-(6-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaene-9-carbonyl)phenyl]-5-fluoro-2-methylbenzamide
CID 19699140
2-chloro-N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]pyridine-3-carboxamide
CID 22099633
N-[4-(6,11-dihydropyrido[2,3-b][1,4]benzodiazepine-5-carbonyl)phenyl]-2-pyridin-3-ylbenzamide
CID 22099999
N-(3-bromophenyl)-2-methylsulfanylpyridine-3-carboxamide
CID 926519
N-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-methylbenzamide
CID 18940518
N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide
CID 10459252

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(6,11-dihydrobenzo[b][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[3-chloro-4-(6,11-dihydrobenzo[b][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylsulfanylpyridine-3-carboxamide (CID 22099691) is N-[3-chloro-4-(6,11-dihydrobenzo[b][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(6,11-dihydrobenzo[b][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[3-chloro-4-(6,11-dihydrobenzo[b][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylsulfanylpyridine-3-carboxamide is CSc1ncccc1C(=O)Nc1ccc(C(=O)N2Cc3ccccc3Nc3ccccc32)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(6,11-dihydrobenzo[b][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylsulfanylpyridine-3-carboxamide?
The InChIKey is BISCILAMXYMLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O2S/c1-35-26-20(8-6-14-29-26)25(33)30-18-12-13-19(21(28)15-18)27(34)32-16-17-7-2-3-9-22(17)31-23-10-4-5-11-24(23)32/h2-15,31H,16H2,1H3,(H,30,33).
What are the key properties of N-[3-chloro-4-(6,11-dihydrobenzo[b][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylsulfanylpyridine-3-carboxamide?
N-[3-chloro-4-(6,11-dihydrobenzo[b][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylsulfanylpyridine-3-carboxamide has a molecular weight of 501.01 g/mol, XLogP of 6.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(6,11-dihydrobenzo[b][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 22099691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).