3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-cyclopropylbenzamide

C21H22N4O2S — CID 17479561

IUPAC3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-cyclopropylbenzamide
SMILESCC(SCC(=O)Nc1cccc(C(=O)NC2CC2)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H22N4O2S/c1-13(20-24-17-7-2-3-8-18(17)25-20)28-12-19(26)22-16-6-4-5-14(11-16)21(27)23-15-9-10-15/h2-8,11,13,15H,9-10,12H2,1H3,(H,22,26)(H,23,27)(H,24,25)
InChIKeyZXCRABPVAHLFHP-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.89
Rot. Bonds7

About 3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-cyclopropylbenzamide

3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-cyclopropylbenzamide (PubChem CID 17479561) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-cyclopropylbenzamide
PubChem CID17479561
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-cyclopropylbenzamide
SMILESCC(SCC(=O)Nc1cccc(C(=O)NC2CC2)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H22N4O2S/c1-13(20-24-17-7-2-3-8-18(17)25-20)28-12-19(26)22-16-6-4-5-14(11-16)21(27)23-15-9-10-15/h2-8,11,13,15H,9-10,12H2,1H3,(H,22,26)(H,23,27)(H,24,25)
InChIKeyZXCRABPVAHLFHP-UHFFFAOYSA-N
XLogP3.89
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-(4-methylphenyl)acetamide
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2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(4-chloro-2-methylphenyl)acetamide
CID 8780199
N-(1-amino-2-methylpropan-2-yl)-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-cyclopropylbenzamide?
The IUPAC name of 3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-cyclopropylbenzamide (CID 17479561) is 3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-cyclopropylbenzamide.
What is the SMILES notation for 3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-cyclopropylbenzamide?
The canonical SMILES for 3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-cyclopropylbenzamide is CC(SCC(=O)Nc1cccc(C(=O)NC2CC2)c1)c1nc2ccccc2[nH]1.
What is the InChIKey of 3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-cyclopropylbenzamide?
The InChIKey is ZXCRABPVAHLFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-13(20-24-17-7-2-3-8-18(17)25-20)28-12-19(26)22-16-6-4-5-14(11-16)21(27)23-15-9-10-15/h2-8,11,13,15H,9-10,12H2,1H3,(H,22,26)(H,23,27)(H,24,25).
What are the key properties of 3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-cyclopropylbenzamide?
3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-cyclopropylbenzamide has a molecular weight of 394.50 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-cyclopropylbenzamide is sourced from PubChem (CID 17479561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).