N-(4-chloro-2-fluorophenyl)-2-[(2-pyridin-2-yl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide

C22H16ClFN4OS — CID 53043593

IUPACN-(4-chloro-2-fluorophenyl)-2-[(2-pyridin-2-yl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
SMILESO=C(CSC1=Nc2ccccc2N=C(c2ccccn2)C1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C22H16ClFN4OS/c23-14-8-9-16(15(24)11-14)27-21(29)13-30-22-12-20(17-5-3-4-10-25-17)26-18-6-1-2-7-19(18)28-22/h1-11H,12-13H2,(H,27,29)
InChIKeyLRKYHXOUXLNTFW-UHFFFAOYSA-N
MW438.92 g/mol
LogP5.80
Rot. Bonds4

About N-(4-chloro-2-fluorophenyl)-2-[(2-pyridin-2-yl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide

N-(4-chloro-2-fluorophenyl)-2-[(2-pyridin-2-yl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide (PubChem CID 53043593) has the molecular formula C22H16ClFN4OS and a molecular weight of 438.92 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-[(2-pyridin-2-yl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-[(2-pyridin-2-yl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
PubChem CID53043593
Molecular FormulaC22H16ClFN4OS
Molecular Weight438.92 g/mol
Exact Mass438.07
IUPAC NameN-(4-chloro-2-fluorophenyl)-2-[(2-pyridin-2-yl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
SMILESO=C(CSC1=Nc2ccccc2N=C(c2ccccn2)C1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C22H16ClFN4OS/c23-14-8-9-16(15(24)11-14)27-21(29)13-30-22-12-20(17-5-3-4-10-25-17)26-18-6-1-2-7-19(18)28-22/h1-11H,12-13H2,(H,27,29)
InChIKeyLRKYHXOUXLNTFW-UHFFFAOYSA-N
XLogP5.80
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.92
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4-chloro-2-fluorophenyl)-2-[(2-pyridin-2-yl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide 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

N-(4-chloro-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 743539
N-(5-chloro-2-methoxyphenyl)-2-[(2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
CID 53043236
2-[[2-(3-chlorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 53043246
N-(2-fluorophenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53034617
N-(3-chlorophenyl)-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53088884
N-[5-chloro-2-(trifluoromethyl)phenyl]-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
CID 53043551
2-[[2-(4-chlorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 53089001
2-[[2-(3-chlorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 53043245
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 4041383
N-(4-fluoro-3-methylphenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53088960
N-(3-fluorophenyl)-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53088887
N-(3-acetylphenyl)-2-[(2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
CID 53088848

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[(2-pyridin-2-yl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[(2-pyridin-2-yl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide (CID 53043593) is N-(4-chloro-2-fluorophenyl)-2-[(2-pyridin-2-yl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-[(2-pyridin-2-yl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-[(2-pyridin-2-yl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide is O=C(CSC1=Nc2ccccc2N=C(c2ccccn2)C1)Nc1ccc(Cl)cc1F.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-[(2-pyridin-2-yl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide?
The InChIKey is LRKYHXOUXLNTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN4OS/c23-14-8-9-16(15(24)11-14)27-21(29)13-30-22-12-20(17-5-3-4-10-25-17)26-18-6-1-2-7-19(18)28-22/h1-11H,12-13H2,(H,27,29).
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-[(2-pyridin-2-yl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide?
N-(4-chloro-2-fluorophenyl)-2-[(2-pyridin-2-yl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide has a molecular weight of 438.92 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2-[(2-pyridin-2-yl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 53043593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).