N-[4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]thiophene-3-carboxamide

C20H22N4O2S — CID 35859231

IUPACN-[4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]thiophene-3-carboxamide
SMILESO=C(CCCNC(=O)c1ccsc1)NCc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C20H22N4O2S/c25-19(2-1-8-22-20(26)18-7-11-27-14-18)23-12-16-3-5-17(6-4-16)13-24-10-9-21-15-24/h3-7,9-11,14-15H,1-2,8,12-13H2,(H,22,26)(H,23,25)
InChIKeyRCNPOJPYOZCGKF-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.82
Rot. Bonds9

About N-[4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]thiophene-3-carboxamide

N-[4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 35859231) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]thiophene-3-carboxamide
PubChem CID35859231
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC NameN-[4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]thiophene-3-carboxamide
SMILESO=C(CCCNC(=O)c1ccsc1)NCc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C20H22N4O2S/c25-19(2-1-8-22-20(26)18-7-11-27-14-18)23-12-16-3-5-17(6-4-16)13-24-10-9-21-15-24/h3-7,9-11,14-15H,1-2,8,12-13H2,(H,22,26)(H,23,25)
InChIKeyRCNPOJPYOZCGKF-UHFFFAOYSA-N
XLogP2.82
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]benzamide
CID 37426519
N-[4-[(4-fluorophenyl)methylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 27256783
N-[3-oxo-3-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]propyl]thiophene-3-carboxamide
CID 154774741
N-[4-(isoquinolin-1-ylmethylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 26071493
4-(imidazol-1-ylmethyl)-N-(3-methoxypropyl)benzamide
CID 43918906
N-[4-[2-[2-(4-chlorophenyl)acetyl]hydrazinyl]-4-oxobutyl]thiophene-3-carboxamide
CID 34573533
3-cyclopentyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]propanamide
CID 37426831
N-[[4-(chloromethyl)phenyl]methyl]thiophene-3-carboxamide
CID 107233527
N-(2-hydroxy-2-thiophen-3-ylpropyl)-4-(imidazol-1-ylmethyl)benzamide
CID 111452292
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 37423988
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 43918036
3-fluoro-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-methylbenzamide
CID 37424570

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]thiophene-3-carboxamide (CID 35859231) is N-[4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]thiophene-3-carboxamide is O=C(CCCNC(=O)c1ccsc1)NCc1ccc(Cn2ccnc2)cc1.
What is the InChIKey of N-[4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]thiophene-3-carboxamide?
The InChIKey is RCNPOJPYOZCGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c25-19(2-1-8-22-20(26)18-7-11-27-14-18)23-12-16-3-5-17(6-4-16)13-24-10-9-21-15-24/h3-7,9-11,14-15H,1-2,8,12-13H2,(H,22,26)(H,23,25).
What are the key properties of N-[4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]thiophene-3-carboxamide?
N-[4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 382.49 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 35859231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).