5-chloro-N-(4-imidazol-1-ylbutyl)thiophene-2-carboxamide

C12H14ClN3OS — CID 13371092

IUPAC5-chloro-N-(4-imidazol-1-ylbutyl)thiophene-2-carboxamide
SMILESO=C(NCCCCn1ccnc1)c1ccc(Cl)s1
InChIInChI=1S/C12H14ClN3OS/c13-11-4-3-10(18-11)12(17)15-5-1-2-7-16-8-6-14-9-16/h3-4,6,8-9H,1-2,5,7H2,(H,15,17)
InChIKeyDGUGIFZWNVGLJZ-UHFFFAOYSA-N
MW283.78 g/mol
LogP2.81
Rot. Bonds6

About 5-chloro-N-(4-imidazol-1-ylbutyl)thiophene-2-carboxamide

5-chloro-N-(4-imidazol-1-ylbutyl)thiophene-2-carboxamide (PubChem CID 13371092) has the molecular formula C12H14ClN3OS and a molecular weight of 283.78 g/mol. Its IUPAC name is 5-chloro-N-(4-imidazol-1-ylbutyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(4-imidazol-1-ylbutyl)thiophene-2-carboxamide
PubChem CID13371092
Molecular FormulaC12H14ClN3OS
Molecular Weight283.78 g/mol
Exact Mass283.05
IUPAC Name5-chloro-N-(4-imidazol-1-ylbutyl)thiophene-2-carboxamide
SMILESO=C(NCCCCn1ccnc1)c1ccc(Cl)s1
InChIInChI=1S/C12H14ClN3OS/c13-11-4-3-10(18-11)12(17)15-5-1-2-7-16-8-6-14-9-16/h3-4,6,8-9H,1-2,5,7H2,(H,15,17)
InChIKeyDGUGIFZWNVGLJZ-UHFFFAOYSA-N
XLogP2.81
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 52.81
H-Bond Donors ≤ 51
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 5-chloro-N-(4-imidazol-1-ylbutyl)thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-(4-imidazol-1-ylbutyl)thiophene-2-carboxamide (CID 13371092) is 5-chloro-N-(4-imidazol-1-ylbutyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(4-imidazol-1-ylbutyl)thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-(4-imidazol-1-ylbutyl)thiophene-2-carboxamide is O=C(NCCCCn1ccnc1)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-(4-imidazol-1-ylbutyl)thiophene-2-carboxamide?
The InChIKey is DGUGIFZWNVGLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3OS/c13-11-4-3-10(18-11)12(17)15-5-1-2-7-16-8-6-14-9-16/h3-4,6,8-9H,1-2,5,7H2,(H,15,17).
What are the key properties of 5-chloro-N-(4-imidazol-1-ylbutyl)thiophene-2-carboxamide?
5-chloro-N-(4-imidazol-1-ylbutyl)thiophene-2-carboxamide has a molecular weight of 283.78 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4-imidazol-1-ylbutyl)thiophene-2-carboxamide is sourced from PubChem (CID 13371092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).