7-hydroxy-N-[3-(4-methylimidazol-1-yl)propyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide

C19H19N5O2S — CID 57403589

IUPAC7-hydroxy-N-[3-(4-methylimidazol-1-yl)propyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide
SMILESCc1cn(CCCNC(=O)c2ccc(O)c3[nH]c(-c4cccs4)nc23)cn1
InChIInChI=1S/C19H19N5O2S/c1-12-10-24(11-21-12)8-3-7-20-19(26)13-5-6-14(25)17-16(13)22-18(23-17)15-4-2-9-27-15/h2,4-6,9-11,25H,3,7-8H2,1H3,(H,20,26)(H,22,23)
InChIKeyLACCCLQSCUIPJP-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.32
Rot. Bonds6

About 7-hydroxy-N-[3-(4-methylimidazol-1-yl)propyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide

7-hydroxy-N-[3-(4-methylimidazol-1-yl)propyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide (PubChem CID 57403589) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 7-hydroxy-N-[3-(4-methylimidazol-1-yl)propyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name7-hydroxy-N-[3-(4-methylimidazol-1-yl)propyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide
PubChem CID57403589
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name7-hydroxy-N-[3-(4-methylimidazol-1-yl)propyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide
SMILESCc1cn(CCCNC(=O)c2ccc(O)c3[nH]c(-c4cccs4)nc23)cn1
InChIInChI=1S/C19H19N5O2S/c1-12-10-24(11-21-12)8-3-7-20-19(26)13-5-6-14(25)17-16(13)22-18(23-17)15-4-2-9-27-15/h2,4-6,9-11,25H,3,7-8H2,1H3,(H,20,26)(H,22,23)
InChIKeyLACCCLQSCUIPJP-UHFFFAOYSA-N
XLogP3.32
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-N-[3-(4-methylimidazol-1-yl)propyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide?
The IUPAC name of 7-hydroxy-N-[3-(4-methylimidazol-1-yl)propyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide (CID 57403589) is 7-hydroxy-N-[3-(4-methylimidazol-1-yl)propyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 7-hydroxy-N-[3-(4-methylimidazol-1-yl)propyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 7-hydroxy-N-[3-(4-methylimidazol-1-yl)propyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide is Cc1cn(CCCNC(=O)c2ccc(O)c3[nH]c(-c4cccs4)nc23)cn1.
What is the InChIKey of 7-hydroxy-N-[3-(4-methylimidazol-1-yl)propyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide?
The InChIKey is LACCCLQSCUIPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-12-10-24(11-21-12)8-3-7-20-19(26)13-5-6-14(25)17-16(13)22-18(23-17)15-4-2-9-27-15/h2,4-6,9-11,25H,3,7-8H2,1H3,(H,20,26)(H,22,23).
What are the key properties of 7-hydroxy-N-[3-(4-methylimidazol-1-yl)propyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide?
7-hydroxy-N-[3-(4-methylimidazol-1-yl)propyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide has a molecular weight of 381.46 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-N-[3-(4-methylimidazol-1-yl)propyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 57403589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).