N-[(1R)-1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]benzimidazol-2-yl]-3-methylsulfanylpropyl]benzamide

C28H27N3O4S — CID 92520574

IUPACN-[(1R)-1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]benzimidazol-2-yl]-3-methylsulfanylpropyl]benzamide
SMILESCSCC[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C28H27N3O4S/c1-36-16-13-22(30-28(33)19-7-3-2-4-8-19)27-29-21-9-5-6-10-23(21)31(27)18-24(32)20-11-12-25-26(17-20)35-15-14-34-25/h2-12,17,22H,13-16,18H2,1H3,(H,30,33)/t22-/m1/s1
InChIKeyLLYDBUBTEPXDTA-JOCHJYFZSA-N
MW501.61 g/mol
LogP4.91
Rot. Bonds9

About N-[(1R)-1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]benzimidazol-2-yl]-3-methylsulfanylpropyl]benzamide

N-[(1R)-1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]benzimidazol-2-yl]-3-methylsulfanylpropyl]benzamide (PubChem CID 92520574) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is N-[(1R)-1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]benzimidazol-2-yl]-3-methylsulfanylpropyl]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]benzimidazol-2-yl]-3-methylsulfanylpropyl]benzamide
PubChem CID92520574
Molecular FormulaC28H27N3O4S
Molecular Weight501.61 g/mol
Exact Mass501.17
IUPAC NameN-[(1R)-1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]benzimidazol-2-yl]-3-methylsulfanylpropyl]benzamide
SMILESCSCC[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C28H27N3O4S/c1-36-16-13-22(30-28(33)19-7-3-2-4-8-19)27-29-21-9-5-6-10-23(21)31(27)18-24(32)20-11-12-25-26(17-20)35-15-14-34-25/h2-12,17,22H,13-16,18H2,1H3,(H,30,33)/t22-/m1/s1
InChIKeyLLYDBUBTEPXDTA-JOCHJYFZSA-N
XLogP4.91
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R)-1-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]-3-methylsulfanylpropyl]benzamide
CID 41123967
N-[(1S)-3-methylsulfanyl-1-[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzimidazol-2-yl]propyl]benzamide
CID 41123978
N-[(1S)-3-methylsulfanyl-1-[1-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]benzimidazol-2-yl]propyl]benzamide
CID 41123979
N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-3-methylsulfanylpropyl]furan-2-carboxamide
CID 7007538
N-[(1R)-1-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]benzamide
CID 41184023
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-methylsulfanylbutanoic acid
CID 43084945
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-benzodioxole-5-carboxamide
CID 17406192
N-[1-[1-[2-(3-fluoroanilino)-2-oxoethyl]benzimidazol-2-yl]butyl]benzamide
CID 42892093
N-[1-(1-phenacylbenzimidazol-2-yl)ethyl]pyridine-4-carboxamide
CID 16965517
1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]urea
CID 121239940
N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 42932140
N-[(1R)-1-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzimidazol-2-yl]butyl]benzamide
CID 41184537

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]benzimidazol-2-yl]-3-methylsulfanylpropyl]benzamide?
The IUPAC name of N-[(1R)-1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]benzimidazol-2-yl]-3-methylsulfanylpropyl]benzamide (CID 92520574) is N-[(1R)-1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]benzimidazol-2-yl]-3-methylsulfanylpropyl]benzamide.
What is the SMILES notation for N-[(1R)-1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]benzimidazol-2-yl]-3-methylsulfanylpropyl]benzamide?
The canonical SMILES for N-[(1R)-1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]benzimidazol-2-yl]-3-methylsulfanylpropyl]benzamide is CSCC[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(1R)-1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]benzimidazol-2-yl]-3-methylsulfanylpropyl]benzamide?
The InChIKey is LLYDBUBTEPXDTA-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-36-16-13-22(30-28(33)19-7-3-2-4-8-19)27-29-21-9-5-6-10-23(21)31(27)18-24(32)20-11-12-25-26(17-20)35-15-14-34-25/h2-12,17,22H,13-16,18H2,1H3,(H,30,33)/t22-/m1/s1.
What are the key properties of N-[(1R)-1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]benzimidazol-2-yl]-3-methylsulfanylpropyl]benzamide?
N-[(1R)-1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]benzimidazol-2-yl]-3-methylsulfanylpropyl]benzamide has a molecular weight of 501.61 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]benzimidazol-2-yl]-3-methylsulfanylpropyl]benzamide is sourced from PubChem (CID 92520574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).