2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(propan-2-ylcarbamoyl)acetamide

C20H29N5O4S2 — CID 16514875

IUPAC2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
SMILESCCn1c(SCC(=O)NC(=O)NC(C)C)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C20H29N5O4S2/c1-4-25-17-9-8-15(31(28,29)24-10-6-5-7-11-24)12-16(17)22-20(25)30-13-18(26)23-19(27)21-14(2)3/h8-9,12,14H,4-7,10-11,13H2,1-3H3,(H2,21,23,26,27)
InChIKeyVFYLDJQVFJNKKI-UHFFFAOYSA-N
MW467.62 g/mol
LogP2.56
Rot. Bonds7

About 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(propan-2-ylcarbamoyl)acetamide

2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(propan-2-ylcarbamoyl)acetamide (PubChem CID 16514875) has the molecular formula C20H29N5O4S2 and a molecular weight of 467.62 g/mol. Its IUPAC name is 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(propan-2-ylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
PubChem CID16514875
Molecular FormulaC20H29N5O4S2
Molecular Weight467.62 g/mol
Exact Mass467.17
IUPAC Name2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
SMILESCCn1c(SCC(=O)NC(=O)NC(C)C)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C20H29N5O4S2/c1-4-25-17-9-8-15(31(28,29)24-10-6-5-7-11-24)12-16(17)22-20(25)30-13-18(26)23-19(27)21-14(2)3/h8-9,12,14H,4-7,10-11,13H2,1-3H3,(H2,21,23,26,27)
InChIKeyVFYLDJQVFJNKKI-UHFFFAOYSA-N
XLogP2.56
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.62
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-carbamoyl-2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 16514893
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 4826957
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 17449106
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N,N-dimethylacetamide
CID 7625078
N-(2,6-difluorophenyl)-2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 16514918
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-phenylethanone
CID 17391703
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide
CID 16514877
2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-pentan-3-ylacetamide
CID 16510150
N-cyclohexyl-3-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanylpropanamide
CID 55481888
N-cyclooctyl-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 46787462
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 4816472
2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 16510180

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(propan-2-ylcarbamoyl)acetamide?
The IUPAC name of 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(propan-2-ylcarbamoyl)acetamide (CID 16514875) is 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(propan-2-ylcarbamoyl)acetamide.
What is the SMILES notation for 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(propan-2-ylcarbamoyl)acetamide?
The canonical SMILES for 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(propan-2-ylcarbamoyl)acetamide is CCn1c(SCC(=O)NC(=O)NC(C)C)nc2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(propan-2-ylcarbamoyl)acetamide?
The InChIKey is VFYLDJQVFJNKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O4S2/c1-4-25-17-9-8-15(31(28,29)24-10-6-5-7-11-24)12-16(17)22-20(25)30-13-18(26)23-19(27)21-14(2)3/h8-9,12,14H,4-7,10-11,13H2,1-3H3,(H2,21,23,26,27).
What are the key properties of 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(propan-2-ylcarbamoyl)acetamide?
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(propan-2-ylcarbamoyl)acetamide has a molecular weight of 467.62 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(propan-2-ylcarbamoyl)acetamide is sourced from PubChem (CID 16514875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).