N-[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide

C21H26N4O2S — CID 3687181

IUPACN-[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide
SMILESCCCCCCn1c(SCC(=O)NC(=O)c2cccn2C)nc2ccccc21
InChIInChI=1S/C21H26N4O2S/c1-3-4-5-8-14-25-17-11-7-6-10-16(17)22-21(25)28-15-19(26)23-20(27)18-12-9-13-24(18)2/h6-7,9-13H,3-5,8,14-15H2,1-2H3,(H,23,26,27)
InChIKeyAAVMIKSZUGGDQO-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.00
Rot. Bonds9

About N-[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide

N-[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide (PubChem CID 3687181) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide
PubChem CID3687181
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC NameN-[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide
SMILESCCCCCCn1c(SCC(=O)NC(=O)c2cccn2C)nc2ccccc21
InChIInChI=1S/C21H26N4O2S/c1-3-4-5-8-14-25-17-11-7-6-10-16(17)22-21(25)28-15-19(26)23-20(27)18-12-9-13-24(18)2/h6-7,9-13H,3-5,8,14-15H2,1-2H3,(H,23,26,27)
InChIKeyAAVMIKSZUGGDQO-UHFFFAOYSA-N
XLogP4.00
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(ethylcarbamoyl)-2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
CID 112774728
N-(4-acetamidophenyl)-2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
CID 112774742
2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
CID 84601695
2-[[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 7173153
N-[(4-chlorophenyl)methyl]-2-(1-hexylbenzimidazol-2-yl)sulfanylacetamide
CID 7173108
2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 7173082
2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7173080
1-methyl-N-[2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]pyrrole-2-carboxamide
CID 7465780
2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-(propylcarbamoyl)acetamide
CID 16505827
2-benzylsulfanyl-1-heptylbenzimidazole;hydrobromide
CID 2851940
N-[2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylacetyl]benzamide
CID 7856771
2-methylsulfanyl-1-pentylbenzimidazole
CID 112774737

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide (CID 3687181) is N-[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide is CCCCCCn1c(SCC(=O)NC(=O)c2cccn2C)nc2ccccc21.
What is the InChIKey of N-[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is AAVMIKSZUGGDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-3-4-5-8-14-25-17-11-7-6-10-16(17)22-21(25)28-15-19(26)23-20(27)18-12-9-13-24(18)2/h6-7,9-13H,3-5,8,14-15H2,1-2H3,(H,23,26,27).
What are the key properties of N-[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide?
N-[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 398.53 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 3687181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).