4-(5-chlorothiophen-2-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide

C19H18ClN3O2S — CID 42937336

IUPAC4-(5-chlorothiophen-2-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide
SMILESCn1ccnc1C(NC(=O)CCC(=O)c1ccc(Cl)s1)c1ccccc1
InChIInChI=1S/C19H18ClN3O2S/c1-23-12-11-21-19(23)18(13-5-3-2-4-6-13)22-17(25)10-7-14(24)15-8-9-16(20)26-15/h2-6,8-9,11-12,18H,7,10H2,1H3,(H,22,25)
InChIKeyUXEJDFZRLVUXJL-UHFFFAOYSA-N
MW387.89 g/mol
LogP4.00
Rot. Bonds7

About 4-(5-chlorothiophen-2-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide

4-(5-chlorothiophen-2-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide (PubChem CID 42937336) 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-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide
PubChem CID42937336
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC Name4-(5-chlorothiophen-2-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide
SMILESCn1ccnc1C(NC(=O)CCC(=O)c1ccc(Cl)s1)c1ccccc1
InChIInChI=1S/C19H18ClN3O2S/c1-23-12-11-21-19(23)18(13-5-3-2-4-6-13)22-17(25)10-7-14(24)15-8-9-16(20)26-15/h2-6,8-9,11-12,18H,7,10H2,1H3,(H,22,25)
InChIKeyUXEJDFZRLVUXJL-UHFFFAOYSA-N
XLogP4.00
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 ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide
CID 61253020
4-(4-bromophenyl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide
CID 31357215
5-chloro-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide
CID 25344825
2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 18102280
4-(2,5-dimethylphenyl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide
CID 25334647
4-(5-chlorothiophen-2-yl)-4-oxo-N-(1-phenylethyl)butanamide
CID 46652279
4-(azepan-1-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide
CID 90652611
N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-2-phenylsulfanylacetamide
CID 40809503
3-(azepan-1-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide
CID 125160043
N-[(1-methylimidazol-2-yl)-phenylmethyl]-3-thiophen-3-ylpropanamide
CID 46650550
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51559087
3,6-dichloro-N-[(1-methylimidazol-2-yl)-phenylmethyl]pyridine-2-carboxamide
CID 42924153

Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide (CID 42937336) is 4-(5-chlorothiophen-2-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide is Cn1ccnc1C(NC(=O)CCC(=O)c1ccc(Cl)s1)c1ccccc1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide?
The InChIKey is UXEJDFZRLVUXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c1-23-12-11-21-19(23)18(13-5-3-2-4-6-13)22-17(25)10-7-14(24)15-8-9-16(20)26-15/h2-6,8-9,11-12,18H,7,10H2,1H3,(H,22,25).
What are the key properties of 4-(5-chlorothiophen-2-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide?
4-(5-chlorothiophen-2-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide has a molecular weight of 387.89 g/mol, XLogP of 4.00, 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-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide is sourced from PubChem (CID 42937336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).