2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]benzamide

C28H30N4O2S — CID 55991837

IUPAC2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]benzamide
SMILESCOc1cccc(CN2CCC(NC(=O)c3ccccc3CSc3nc4ccccc4[nH]3)CC2)c1
InChIInChI=1S/C28H30N4O2S/c1-34-23-9-6-7-20(17-23)18-32-15-13-22(14-16-32)29-27(33)24-10-3-2-8-21(24)19-35-28-30-25-11-4-5-12-26(25)31-28/h2-12,17,22H,13-16,18-19H2,1H3,(H,29,33)(H,30,31)
InChIKeyXZEHVJHCSWHDFC-UHFFFAOYSA-N
MW486.64 g/mol
LogP5.26
Rot. Bonds8

About 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]benzamide

2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]benzamide (PubChem CID 55991837) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]benzamide
PubChem CID55991837
Molecular FormulaC28H30N4O2S
Molecular Weight486.64 g/mol
Exact Mass486.21
IUPAC Name2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]benzamide
SMILESCOc1cccc(CN2CCC(NC(=O)c3ccccc3CSc3nc4ccccc4[nH]3)CC2)c1
InChIInChI=1S/C28H30N4O2S/c1-34-23-9-6-7-20(17-23)18-32-15-13-22(14-16-32)29-27(33)24-10-3-2-8-21(24)19-35-28-30-25-11-4-5-12-26(25)31-28/h2-12,17,22H,13-16,18-19H2,1H3,(H,29,33)(H,30,31)
InChIKeyXZEHVJHCSWHDFC-UHFFFAOYSA-N
XLogP5.26
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]benzamide
CID 55979484
N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide
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2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(3-methylpiperidin-4-yl)benzamide
CID 120553780
1-(2-fluorophenyl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-2,5-dimethylpyrrole-3-carboxamide
CID 55991329
2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid
CID 2484010
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-piperazin-1-ylethyl)benzamide;dihydrochloride
CID 119446640
3-iodo-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]benzamide
CID 55945445
N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 55945963
2-chloro-N-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]benzamide
CID 25449017
N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-2,4-dimethylpent-4-enamide
CID 126796768
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(1-methoxypropan-2-yl)benzamide
CID 51144196
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(3-hydroxypropyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]benzamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]benzamide (CID 55991837) is 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]benzamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]benzamide is COc1cccc(CN2CCC(NC(=O)c3ccccc3CSc3nc4ccccc4[nH]3)CC2)c1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]benzamide?
The InChIKey is XZEHVJHCSWHDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S/c1-34-23-9-6-7-20(17-23)18-32-15-13-22(14-16-32)29-27(33)24-10-3-2-8-21(24)19-35-28-30-25-11-4-5-12-26(25)31-28/h2-12,17,22H,13-16,18-19H2,1H3,(H,29,33)(H,30,31).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]benzamide?
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]benzamide has a molecular weight of 486.64 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 55991837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).