N-benzyl-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazolo[1,2-c]quinazoline-3-carboxamide

C31H25N5O3S — CID 4185073

IUPACN-benzyl-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazolo[1,2-c]quinazoline-3-carboxamide
SMILESCOc1cccc(NC(=O)CSc2nc3cc(C(=O)NCc4ccccc4)ccc3c3nc4ccccc4n23)c1
InChIInChI=1S/C31H25N5O3S/c1-39-23-11-7-10-22(17-23)33-28(37)19-40-31-35-26-16-21(30(38)32-18-20-8-3-2-4-9-20)14-15-24(26)29-34-25-12-5-6-13-27(25)36(29)31/h2-17H,18-19H2,1H3,(H,32,38)(H,33,37)
InChIKeyIAGDYKDJFYLKCT-UHFFFAOYSA-N
MW547.64 g/mol
LogP5.71
Rot. Bonds8

About N-benzyl-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazolo[1,2-c]quinazoline-3-carboxamide

N-benzyl-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazolo[1,2-c]quinazoline-3-carboxamide (PubChem CID 4185073) has the molecular formula C31H25N5O3S and a molecular weight of 547.64 g/mol. Its IUPAC name is N-benzyl-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazolo[1,2-c]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazolo[1,2-c]quinazoline-3-carboxamide
PubChem CID4185073
Molecular FormulaC31H25N5O3S
Molecular Weight547.64 g/mol
Exact Mass547.17
IUPAC NameN-benzyl-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazolo[1,2-c]quinazoline-3-carboxamide
SMILESCOc1cccc(NC(=O)CSc2nc3cc(C(=O)NCc4ccccc4)ccc3c3nc4ccccc4n23)c1
InChIInChI=1S/C31H25N5O3S/c1-39-23-11-7-10-22(17-23)33-28(37)19-40-31-35-26-16-21(30(38)32-18-20-8-3-2-4-9-20)14-15-24(26)29-34-25-12-5-6-13-27(25)36(29)31/h2-17H,18-19H2,1H3,(H,32,38)(H,33,37)
InChIKeyIAGDYKDJFYLKCT-UHFFFAOYSA-N
XLogP5.71
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.64
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-benzyl-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazolo[1,2-c]quinazoline-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-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(3-ethylphenyl)acetamide
CID 5134658
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(3-chlorophenyl)acetamide
CID 2967063
N-(3-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide
CID 50815404
N-[(3-methoxyphenyl)methyl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide
CID 40550616
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 5133969
4-methoxy-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126356370
1-N-benzyl-4-N-(3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109046735
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[(4-bromophenyl)methyl]acetamide
CID 126832304
N-benzyl-4-[[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide
CID 5323148
N-(3-methoxyphenyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetamide
CID 2639350
N-[(3-chlorophenyl)methyl]-4-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide
CID 4128968
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 5007961

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazolo[1,2-c]quinazoline-3-carboxamide?
The IUPAC name of N-benzyl-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazolo[1,2-c]quinazoline-3-carboxamide (CID 4185073) is N-benzyl-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazolo[1,2-c]quinazoline-3-carboxamide.
What is the SMILES notation for N-benzyl-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazolo[1,2-c]quinazoline-3-carboxamide?
The canonical SMILES for N-benzyl-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazolo[1,2-c]quinazoline-3-carboxamide is COc1cccc(NC(=O)CSc2nc3cc(C(=O)NCc4ccccc4)ccc3c3nc4ccccc4n23)c1.
What is the InChIKey of N-benzyl-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazolo[1,2-c]quinazoline-3-carboxamide?
The InChIKey is IAGDYKDJFYLKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O3S/c1-39-23-11-7-10-22(17-23)33-28(37)19-40-31-35-26-16-21(30(38)32-18-20-8-3-2-4-9-20)14-15-24(26)29-34-25-12-5-6-13-27(25)36(29)31/h2-17H,18-19H2,1H3,(H,32,38)(H,33,37).
What are the key properties of N-benzyl-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazolo[1,2-c]quinazoline-3-carboxamide?
N-benzyl-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazolo[1,2-c]quinazoline-3-carboxamide has a molecular weight of 547.64 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazolo[1,2-c]quinazoline-3-carboxamide is sourced from PubChem (CID 4185073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).