N-(3,5-dimethoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide

C23H21N3O4S — CID 53026661

IUPACN-(3,5-dimethoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide
SMILESCOc1cc(NC(=O)CN2C(=O)CC(c3cccs3)=Nc3ccccc32)cc(OC)c1
InChIInChI=1S/C23H21N3O4S/c1-29-16-10-15(11-17(12-16)30-2)24-22(27)14-26-20-7-4-3-6-18(20)25-19(13-23(26)28)21-8-5-9-31-21/h3-12H,13-14H2,1-2H3,(H,24,27)
InChIKeyWTWSXNBVGLSLNH-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.26
Rot. Bonds6

About N-(3,5-dimethoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide

N-(3,5-dimethoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide (PubChem CID 53026661) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide
PubChem CID53026661
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC NameN-(3,5-dimethoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide
SMILESCOc1cc(NC(=O)CN2C(=O)CC(c3cccs3)=Nc3ccccc32)cc(OC)c1
InChIInChI=1S/C23H21N3O4S/c1-29-16-10-15(11-17(12-16)30-2)24-22(27)14-26-20-7-4-3-6-18(20)25-19(13-23(26)28)21-8-5-9-31-21/h3-12H,13-14H2,1-2H3,(H,24,27)
InChIKeyWTWSXNBVGLSLNH-UHFFFAOYSA-N
XLogP4.26
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide
CID 53060518
2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 53060696
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide
CID 53060531
2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)-N-propan-2-ylacetamide
CID 53060535
N-(3,4-dimethoxyphenyl)-2-(7,8-dimethyl-2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide
CID 53060637
2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 46342407
2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 46342438
2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 53026685
N-(4-methoxyphenyl)-2-[(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
CID 53043541
N-(4-ethoxyphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 46342418
2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 53026702
N-[(4-methoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 53029065

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide (CID 53026661) is N-(3,5-dimethoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide is COc1cc(NC(=O)CN2C(=O)CC(c3cccs3)=Nc3ccccc32)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide?
The InChIKey is WTWSXNBVGLSLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-29-16-10-15(11-17(12-16)30-2)24-22(27)14-26-20-7-4-3-6-18(20)25-19(13-23(26)28)21-8-5-9-31-21/h3-12H,13-14H2,1-2H3,(H,24,27).
What are the key properties of N-(3,5-dimethoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide?
N-(3,5-dimethoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide has a molecular weight of 435.51 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide is sourced from PubChem (CID 53026661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).