N-(4-methoxyphenyl)-2-[(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide

C22H19N3O2S2 — CID 53043541

IUPACN-(4-methoxyphenyl)-2-[(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSC2=Nc3ccccc3N=C(c3cccs3)C2)cc1
InChIInChI=1S/C22H19N3O2S2/c1-27-16-10-8-15(9-11-16)23-21(26)14-29-22-13-19(20-7-4-12-28-20)24-17-5-2-3-6-18(17)25-22/h2-12H,13-14H2,1H3,(H,23,26)
InChIKeyJKYRTCUYGKPDHU-UHFFFAOYSA-N
MW421.55 g/mol
LogP5.68
Rot. Bonds5

About N-(4-methoxyphenyl)-2-[(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide

N-(4-methoxyphenyl)-2-[(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide (PubChem CID 53043541) has the molecular formula C22H19N3O2S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
PubChem CID53043541
Molecular FormulaC22H19N3O2S2
Molecular Weight421.55 g/mol
Exact Mass421.09
IUPAC NameN-(4-methoxyphenyl)-2-[(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSC2=Nc3ccccc3N=C(c3cccs3)C2)cc1
InChIInChI=1S/C22H19N3O2S2/c1-27-16-10-8-15(9-11-16)23-21(26)14-29-22-13-19(20-7-4-12-28-20)24-17-5-2-3-6-18(17)25-22/h2-12H,13-14H2,1H3,(H,23,26)
InChIKeyJKYRTCUYGKPDHU-UHFFFAOYSA-N
XLogP5.68
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.55
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethylphenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53088946
2-[[2-(3-chlorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 53043245
N-(3,5-dimethylphenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53088931
N-(4-fluoro-3-methylphenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53088960
2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 53088923
N-(4-methoxyphenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109620
N-(2-fluorophenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53034617
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 997661
N-(4-methoxyphenyl)-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl)sulfanyl]acetamide
CID 50801210
N-(3,5-dimethoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide
CID 53026661
2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 53109521
N-(4-ethylphenyl)-2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 22579083

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide (CID 53043541) is N-(4-methoxyphenyl)-2-[(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide is COc1ccc(NC(=O)CSC2=Nc3ccccc3N=C(c3cccs3)C2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide?
The InChIKey is JKYRTCUYGKPDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S2/c1-27-16-10-8-15(9-11-16)23-21(26)14-29-22-13-19(20-7-4-12-28-20)24-17-5-2-3-6-18(17)25-22/h2-12H,13-14H2,1H3,(H,23,26).
What are the key properties of N-(4-methoxyphenyl)-2-[(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide?
N-(4-methoxyphenyl)-2-[(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide has a molecular weight of 421.55 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 53043541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).