N-[3-(1H-benzimidazol-2-ylamino)propyl]-5-methylthiophene-2-carboxamide

C16H18N4OS — CID 122179115

IUPACN-[3-(1H-benzimidazol-2-ylamino)propyl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)NCCCNc2nc3ccccc3[nH]2)s1
InChIInChI=1S/C16H18N4OS/c1-11-7-8-14(22-11)15(21)17-9-4-10-18-16-19-12-5-2-3-6-13(12)20-16/h2-3,5-8H,4,9-10H2,1H3,(H,17,21)(H2,18,19,20)
InChIKeyWPEJWLQZHLCWQR-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.16
Rot. Bonds6

About N-[3-(1H-benzimidazol-2-ylamino)propyl]-5-methylthiophene-2-carboxamide

N-[3-(1H-benzimidazol-2-ylamino)propyl]-5-methylthiophene-2-carboxamide (PubChem CID 122179115) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-ylamino)propyl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-ylamino)propyl]-5-methylthiophene-2-carboxamide
PubChem CID122179115
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC NameN-[3-(1H-benzimidazol-2-ylamino)propyl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)NCCCNc2nc3ccccc3[nH]2)s1
InChIInChI=1S/C16H18N4OS/c1-11-7-8-14(22-11)15(21)17-9-4-10-18-16-19-12-5-2-3-6-13(12)20-16/h2-3,5-8H,4,9-10H2,1H3,(H,17,21)(H2,18,19,20)
InChIKeyWPEJWLQZHLCWQR-UHFFFAOYSA-N
XLogP3.16
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-[3-(1H-benzimidazol-2-ylamino)propyl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-ylamino)propyl]-5-methylthiophene-2-carboxamide (CID 122179115) is N-[3-(1H-benzimidazol-2-ylamino)propyl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-ylamino)propyl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-ylamino)propyl]-5-methylthiophene-2-carboxamide is Cc1ccc(C(=O)NCCCNc2nc3ccccc3[nH]2)s1.
What is the InChIKey of N-[3-(1H-benzimidazol-2-ylamino)propyl]-5-methylthiophene-2-carboxamide?
The InChIKey is WPEJWLQZHLCWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-11-7-8-14(22-11)15(21)17-9-4-10-18-16-19-12-5-2-3-6-13(12)20-16/h2-3,5-8H,4,9-10H2,1H3,(H,17,21)(H2,18,19,20).
What are the key properties of N-[3-(1H-benzimidazol-2-ylamino)propyl]-5-methylthiophene-2-carboxamide?
N-[3-(1H-benzimidazol-2-ylamino)propyl]-5-methylthiophene-2-carboxamide has a molecular weight of 314.41 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-ylamino)propyl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 122179115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).