(2R)-2-(2-propylbenzimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide

C17H22N6OS — CID 126423797

IUPAC(2R)-2-(2-propylbenzimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide
SMILESCCCc1nc2ccccc2n1[C@H](C)C(=O)NCCSc1cn[nH]n1
InChIInChI=1S/C17H22N6OS/c1-3-6-15-20-13-7-4-5-8-14(13)23(15)12(2)17(24)18-9-10-25-16-11-19-22-21-16/h4-5,7-8,11-12H,3,6,9-10H2,1-2H3,(H,18,24)(H,19,21,22)/t12-/m1/s1
InChIKeyGZNLGYVBDPCBMK-GFCCVEGCSA-N
MW358.47 g/mol
LogP2.58
Rot. Bonds8

About (2R)-2-(2-propylbenzimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide

(2R)-2-(2-propylbenzimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide (PubChem CID 126423797) has the molecular formula C17H22N6OS and a molecular weight of 358.47 g/mol. Its IUPAC name is (2R)-2-(2-propylbenzimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(2-propylbenzimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide
PubChem CID126423797
Molecular FormulaC17H22N6OS
Molecular Weight358.47 g/mol
Exact Mass358.16
IUPAC Name(2R)-2-(2-propylbenzimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide
SMILESCCCc1nc2ccccc2n1[C@H](C)C(=O)NCCSc1cn[nH]n1
InChIInChI=1S/C17H22N6OS/c1-3-6-15-20-13-7-4-5-8-14(13)23(15)12(2)17(24)18-9-10-25-16-11-19-22-21-16/h4-5,7-8,11-12H,3,6,9-10H2,1-2H3,(H,18,24)(H,19,21,22)/t12-/m1/s1
InChIKeyGZNLGYVBDPCBMK-GFCCVEGCSA-N
XLogP2.58
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2-propylbenzimidazol-1-yl)propanoic acid
CID 7424145
2-[2-(cyanomethyl)benzimidazol-1-yl]-N-ethylpropanamide
CID 63638092
2-[2-(2-aminoethyl)benzimidazol-1-yl]-N-butan-2-ylpropanamide
CID 63637877
(2R)-N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-(2-ethylbenzimidazol-1-yl)propanamide
CID 92628125
2-[2-(2-aminoethyl)benzimidazol-1-yl]-N-methylpropanamide
CID 63636686
2-(2-aminobenzimidazol-1-yl)-N-ethylpropanamide
CID 61480171
2-(2-butylbenzimidazol-1-yl)propanoic acid;hydrochloride
CID 75530812
N-[(4-fluorophenyl)methyl]-2-(2-methylbenzimidazol-1-yl)propanamide
CID 134102969
N-methyl-2-(2-propylbenzimidazol-1-yl)propan-1-amine
CID 112632401
N-ethyl-2-(2-propylbenzimidazol-1-yl)propan-1-amine
CID 112632434
ethyl 2-(2-propylbenzimidazol-1-yl)butanoate
CID 115970669
2-(2-propylbenzimidazol-1-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one
CID 46993472

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-propylbenzimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide?
The IUPAC name of (2R)-2-(2-propylbenzimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide (CID 126423797) is (2R)-2-(2-propylbenzimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide.
What is the SMILES notation for (2R)-2-(2-propylbenzimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide?
The canonical SMILES for (2R)-2-(2-propylbenzimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide is CCCc1nc2ccccc2n1[C@H](C)C(=O)NCCSc1cn[nH]n1.
What is the InChIKey of (2R)-2-(2-propylbenzimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide?
The InChIKey is GZNLGYVBDPCBMK-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H22N6OS/c1-3-6-15-20-13-7-4-5-8-14(13)23(15)12(2)17(24)18-9-10-25-16-11-19-22-21-16/h4-5,7-8,11-12H,3,6,9-10H2,1-2H3,(H,18,24)(H,19,21,22)/t12-/m1/s1.
What are the key properties of (2R)-2-(2-propylbenzimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide?
(2R)-2-(2-propylbenzimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide has a molecular weight of 358.47 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-propylbenzimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide is sourced from PubChem (CID 126423797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).