4-(1H-benzimidazol-2-yl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]butanamide

C18H21N3OS2 — CID 46411184

IUPAC4-(1H-benzimidazol-2-yl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]butanamide
SMILESO=C(CCCc1nc2ccccc2[nH]1)NCCSCc1cccs1
InChIInChI=1S/C18H21N3OS2/c22-18(19-10-12-23-13-14-5-4-11-24-14)9-3-8-17-20-15-6-1-2-7-16(15)21-17/h1-2,4-7,11H,3,8-10,12-13H2,(H,19,22)(H,20,21)
InChIKeyLDNUOQAPAMTBET-UHFFFAOYSA-N
MW359.52 g/mol
LogP4.00
Rot. Bonds9

About 4-(1H-benzimidazol-2-yl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]butanamide

4-(1H-benzimidazol-2-yl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]butanamide (PubChem CID 46411184) has the molecular formula C18H21N3OS2 and a molecular weight of 359.52 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-yl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-yl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]butanamide
PubChem CID46411184
Molecular FormulaC18H21N3OS2
Molecular Weight359.52 g/mol
Exact Mass359.11
IUPAC Name4-(1H-benzimidazol-2-yl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]butanamide
SMILESO=C(CCCc1nc2ccccc2[nH]1)NCCSCc1cccs1
InChIInChI=1S/C18H21N3OS2/c22-18(19-10-12-23-13-14-5-4-11-24-14)9-3-8-17-20-15-6-1-2-7-16(15)21-17/h1-2,4-7,11H,3,8-10,12-13H2,(H,19,22)(H,20,21)
InChIKeyLDNUOQAPAMTBET-UHFFFAOYSA-N
XLogP4.00
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1H-benzimidazol-2-yl)ethyl]-3-thiophen-2-ylpropanamide
CID 17417855
N-(1H-benzimidazol-2-ylmethyl)-4-thiophen-2-ylbutanamide
CID 17406287
3-(1H-benzimidazol-2-yl)-N-(3-phenylsulfanylpropyl)propanamide
CID 27163927
N-[3-(1H-benzimidazol-2-yl)propyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide
CID 38143535
2-(1H-benzimidazol-2-yl)-N-(thiophen-2-ylmethyl)ethanamine
CID 66526955
4-(1H-benzimidazol-2-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 46411465
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-fluorophenyl)sulfanylpropanamide
CID 30209739
N-[3-(1H-benzimidazol-2-yl)propyl]-3-(furan-2-yl)propanamide
CID 29303584
4-amino-N-[3-(1H-benzimidazol-2-yl)propyl]pentanamide
CID 120564390
4-[2-(1H-benzimidazol-2-yl)ethylamino]-4-oxobutanoate
CID 6997429
3-acetamido-N-[2-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 43229201
3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]propanamide
CID 46446404

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-yl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]butanamide?
The IUPAC name of 4-(1H-benzimidazol-2-yl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]butanamide (CID 46411184) is 4-(1H-benzimidazol-2-yl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]butanamide.
What is the SMILES notation for 4-(1H-benzimidazol-2-yl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]butanamide?
The canonical SMILES for 4-(1H-benzimidazol-2-yl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]butanamide is O=C(CCCc1nc2ccccc2[nH]1)NCCSCc1cccs1.
What is the InChIKey of 4-(1H-benzimidazol-2-yl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]butanamide?
The InChIKey is LDNUOQAPAMTBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS2/c22-18(19-10-12-23-13-14-5-4-11-24-14)9-3-8-17-20-15-6-1-2-7-16(15)21-17/h1-2,4-7,11H,3,8-10,12-13H2,(H,19,22)(H,20,21).
What are the key properties of 4-(1H-benzimidazol-2-yl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]butanamide?
4-(1H-benzimidazol-2-yl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]butanamide has a molecular weight of 359.52 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-yl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]butanamide is sourced from PubChem (CID 46411184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).