N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxamide

C22H26N4O2S2 — CID 47066856

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxamide
SMILESCSCC[C@H](NC(=O)C1CCN(C(=O)c2ccsc2)CC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H26N4O2S2/c1-29-12-9-19(20-23-17-4-2-3-5-18(17)24-20)25-21(27)15-6-10-26(11-7-15)22(28)16-8-13-30-14-16/h2-5,8,13-15,19H,6-7,9-12H2,1H3,(H,23,24)(H,25,27)/t19-/m0/s1
InChIKeyYDJBDLKKAIBIJU-IBGZPJMESA-N
MW442.61 g/mol
LogP4.09
Rot. Bonds7

About N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxamide (PubChem CID 47066856) has the molecular formula C22H26N4O2S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxamide
PubChem CID47066856
Molecular FormulaC22H26N4O2S2
Molecular Weight442.61 g/mol
Exact Mass442.15
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxamide
SMILESCSCC[C@H](NC(=O)C1CCN(C(=O)c2ccsc2)CC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H26N4O2S2/c1-29-12-9-19(20-23-17-4-2-3-5-18(17)24-20)25-21(27)15-6-10-26(11-7-15)22(28)16-8-13-30-14-16/h2-5,8,13-15,19H,6-7,9-12H2,1H3,(H,23,24)(H,25,27)/t19-/m0/s1
InChIKeyYDJBDLKKAIBIJU-IBGZPJMESA-N
XLogP4.09
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]cyclopentanecarboxamide
CID 2531246
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]piperidine-4-carboxamide;dihydrochloride
CID 119855269
(3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-propanoylpiperidine-3-carboxamide
CID 51960823
3-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119855277
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 46597252
1-acetyl-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]piperidine-4-carboxamide
CID 9116736
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 119855298
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-1-(furan-2-carbonyl)piperidine-4-carboxamide
CID 46563500
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylacetamide
CID 2114874
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-chlorobenzamide
CID 3762861
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-thiophen-2-ylacetamide
CID 2084751
2-(2-aminoethyl)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120643670

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxamide (CID 47066856) is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxamide is CSCC[C@H](NC(=O)C1CCN(C(=O)c2ccsc2)CC1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxamide?
The InChIKey is YDJBDLKKAIBIJU-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N4O2S2/c1-29-12-9-19(20-23-17-4-2-3-5-18(17)24-20)25-21(27)15-6-10-26(11-7-15)22(28)16-8-13-30-14-16/h2-5,8,13-15,19H,6-7,9-12H2,1H3,(H,23,24)(H,25,27)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxamide has a molecular weight of 442.61 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 47066856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).