2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[4-(cyclopropylcarbamoyl)phenyl]benzamide

C25H21N3O3S — CID 46553747

IUPAC2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[4-(cyclopropylcarbamoyl)phenyl]benzamide
SMILESO=C(NC1CC1)c1ccc(NC(=O)c2ccccc2CSc2nc3ccccc3o2)cc1
InChIInChI=1S/C25H21N3O3S/c29-23(26-19-13-14-19)16-9-11-18(12-10-16)27-24(30)20-6-2-1-5-17(20)15-32-25-28-21-7-3-4-8-22(21)31-25/h1-12,19H,13-15H2,(H,26,29)(H,27,30)
InChIKeyHEQUFHDHSVSZBR-UHFFFAOYSA-N
MW443.53 g/mol
LogP5.26
Rot. Bonds7

About 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[4-(cyclopropylcarbamoyl)phenyl]benzamide

2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[4-(cyclopropylcarbamoyl)phenyl]benzamide (PubChem CID 46553747) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[4-(cyclopropylcarbamoyl)phenyl]benzamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[4-(cyclopropylcarbamoyl)phenyl]benzamide
PubChem CID46553747
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[4-(cyclopropylcarbamoyl)phenyl]benzamide
SMILESO=C(NC1CC1)c1ccc(NC(=O)c2ccccc2CSc2nc3ccccc3o2)cc1
InChIInChI=1S/C25H21N3O3S/c29-23(26-19-13-14-19)16-9-11-18(12-10-16)27-24(30)20-6-2-1-5-17(20)15-32-25-28-21-7-3-4-8-22(21)31-25/h1-12,19H,13-15H2,(H,26,29)(H,27,30)
InChIKeyHEQUFHDHSVSZBR-UHFFFAOYSA-N
XLogP5.26
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[4-(cyclopropylcarbamoyl)phenyl]benzamide 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-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluorophenyl)benzamide
CID 26915518
methyl 2-[[4-[[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]amino]benzoyl]amino]acetate
CID 46552556
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(1-methylpyrazol-4-yl)benzamide
CID 32608793
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 7805149
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]benzamide
CID 55979484
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2,5-dimethylphenyl)benzamide
CID 26909354
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-methoxyethyl)benzamide
CID 7999021
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2,4-difluorophenyl)benzamide
CID 36761186
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-ethoxyphenyl)benzamide
CID 26736306
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[(E)-pent-3-enyl]benzamide
CID 86952826
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluoro-2-methylphenyl)benzamide
CID 26239801
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 41122351

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[4-(cyclopropylcarbamoyl)phenyl]benzamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[4-(cyclopropylcarbamoyl)phenyl]benzamide (CID 46553747) is 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[4-(cyclopropylcarbamoyl)phenyl]benzamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[4-(cyclopropylcarbamoyl)phenyl]benzamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[4-(cyclopropylcarbamoyl)phenyl]benzamide is O=C(NC1CC1)c1ccc(NC(=O)c2ccccc2CSc2nc3ccccc3o2)cc1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[4-(cyclopropylcarbamoyl)phenyl]benzamide?
The InChIKey is HEQUFHDHSVSZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c29-23(26-19-13-14-19)16-9-11-18(12-10-16)27-24(30)20-6-2-1-5-17(20)15-32-25-28-21-7-3-4-8-22(21)31-25/h1-12,19H,13-15H2,(H,26,29)(H,27,30).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[4-(cyclopropylcarbamoyl)phenyl]benzamide?
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[4-(cyclopropylcarbamoyl)phenyl]benzamide has a molecular weight of 443.53 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[4-(cyclopropylcarbamoyl)phenyl]benzamide is sourced from PubChem (CID 46553747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).