1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide

C22H28N6O2S — CID 86882217

IUPAC1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide
SMILESCCn1cc(NC(=O)C2CCN(C(=O)CSc3nc4ccccc4n3CC)CC2)cn1
InChIInChI=1S/C22H28N6O2S/c1-3-27-14-17(13-23-27)24-21(30)16-9-11-26(12-10-16)20(29)15-31-22-25-18-7-5-6-8-19(18)28(22)4-2/h5-8,13-14,16H,3-4,9-12,15H2,1-2H3,(H,24,30)
InChIKeyIWFZQYBZLPBPAV-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.24
Rot. Bonds7

About 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide

1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide (PubChem CID 86882217) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide
PubChem CID86882217
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC Name1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide
SMILESCCn1cc(NC(=O)C2CCN(C(=O)CSc3nc4ccccc4n3CC)CC2)cn1
InChIInChI=1S/C22H28N6O2S/c1-3-27-14-17(13-23-27)24-21(30)16-9-11-26(12-10-16)20(29)15-31-22-25-18-7-5-6-8-19(18)28(22)4-2/h5-8,13-14,16H,3-4,9-12,15H2,1-2H3,(H,24,30)
InChIKeyIWFZQYBZLPBPAV-UHFFFAOYSA-N
XLogP3.24
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 7246530
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 861065
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone
CID 112759939
1-[2-(1-pentylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 4692366
N-(1-ethylpyrazol-4-yl)-1-[2-(4-pyrrol-1-ylphenyl)acetyl]piperidine-4-carboxamide
CID 86882196
1-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide
CID 86973540
methyl 1-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 42374981
N-[1-[(1-methylbenzimidazol-2-yl)methyl]pyrazol-4-yl]cyclopropanecarboxamide
CID 166213314
N-(1-ethylpyrazol-4-yl)-1-[6-(4-methoxyphenyl)hexanoyl]piperidine-4-carboxamide
CID 86884569
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 40688694
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 40673693
2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 3224716

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide (CID 86882217) is 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide is CCn1cc(NC(=O)C2CCN(C(=O)CSc3nc4ccccc4n3CC)CC2)cn1.
What is the InChIKey of 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide?
The InChIKey is IWFZQYBZLPBPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-3-27-14-17(13-23-27)24-21(30)16-9-11-26(12-10-16)20(29)15-31-22-25-18-7-5-6-8-19(18)28(22)4-2/h5-8,13-14,16H,3-4,9-12,15H2,1-2H3,(H,24,30).
What are the key properties of 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide?
1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide has a molecular weight of 440.57 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 86882217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).