4-(5-chlorothiophen-2-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-oxobutanamide

C19H18ClN3O2S — CID 46653852

IUPAC4-(5-chlorothiophen-2-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-oxobutanamide
SMILESCC(NC(=O)CCC(=O)c1ccc(Cl)s1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C19H18ClN3O2S/c1-13(14-2-4-15(5-3-14)23-11-10-21-12-23)22-19(25)9-6-16(24)17-7-8-18(20)26-17/h2-5,7-8,10-13H,6,9H2,1H3,(H,22,25)
InChIKeyMJNXEJUKBNLGSG-UHFFFAOYSA-N
MW387.89 g/mol
LogP4.43
Rot. Bonds7

About 4-(5-chlorothiophen-2-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-oxobutanamide

4-(5-chlorothiophen-2-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-oxobutanamide (PubChem CID 46653852) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-oxobutanamide
PubChem CID46653852
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC Name4-(5-chlorothiophen-2-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-oxobutanamide
SMILESCC(NC(=O)CCC(=O)c1ccc(Cl)s1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C19H18ClN3O2S/c1-13(14-2-4-15(5-3-14)23-11-10-21-12-23)22-19(25)9-6-16(24)17-7-8-18(20)26-17/h2-5,7-8,10-13H,6,9H2,1H3,(H,22,25)
InChIKeyMJNXEJUKBNLGSG-UHFFFAOYSA-N
XLogP4.43
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-chlorothiophen-2-yl)-4-oxo-N-(1-phenylethyl)butanamide
CID 46652279
4-(5-chlorothiophen-2-yl)-4-oxo-N-(1-pyridin-3-ylethyl)butanamide
CID 51193161
1,3-bis[1-(4-imidazol-1-ylphenyl)ethyl]urea
CID 174999274
3-(2-hydroxyphenyl)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]propanamide
CID 27812010
3-(2,5-dioxopyrrolidin-1-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]propanamide
CID 18112952
N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-4-morpholin-4-yl-4-oxobutanamide
CID 27812555
N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-morpholin-4-yl-4-oxobutanamide
CID 42887582
3-(furan-2-yl)-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]propanamide
CID 35799098
N-[4-[1-(4-imidazol-1-ylphenyl)ethylamino]-4-oxobutyl]thiophene-2-carboxamide
CID 42917645
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]propanamide
CID 40713174
2-cyclopentyl-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide
CID 27811841
1-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-[(1R)-1-phenylethyl]urea
CID 36870824

Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-oxobutanamide?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-oxobutanamide (CID 46653852) is 4-(5-chlorothiophen-2-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-oxobutanamide.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-oxobutanamide?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-oxobutanamide is CC(NC(=O)CCC(=O)c1ccc(Cl)s1)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-oxobutanamide?
The InChIKey is MJNXEJUKBNLGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c1-13(14-2-4-15(5-3-14)23-11-10-21-12-23)22-19(25)9-6-16(24)17-7-8-18(20)26-17/h2-5,7-8,10-13H,6,9H2,1H3,(H,22,25).
What are the key properties of 4-(5-chlorothiophen-2-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-oxobutanamide?
4-(5-chlorothiophen-2-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-oxobutanamide has a molecular weight of 387.89 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-oxobutanamide is sourced from PubChem (CID 46653852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).