N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-4-thiophen-2-ylbutanamide

C18H15ClN2O2S2 — CID 42027543

IUPACN-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-4-thiophen-2-ylbutanamide
SMILESO=C(CCC(=O)c1cccs1)Nc1ncc(Cc2cccc(Cl)c2)s1
InChIInChI=1S/C18H15ClN2O2S2/c19-13-4-1-3-12(9-13)10-14-11-20-18(25-14)21-17(23)7-6-15(22)16-5-2-8-24-16/h1-5,8-9,11H,6-7,10H2,(H,20,21,23)
InChIKeyVDRHUTDLCHWXEJ-UHFFFAOYSA-N
MW390.92 g/mol
LogP5.05
Rot. Bonds7

About N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-4-thiophen-2-ylbutanamide

N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-4-thiophen-2-ylbutanamide (PubChem CID 42027543) has the molecular formula C18H15ClN2O2S2 and a molecular weight of 390.92 g/mol. Its IUPAC name is N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound NameN-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-4-thiophen-2-ylbutanamide
PubChem CID42027543
Molecular FormulaC18H15ClN2O2S2
Molecular Weight390.92 g/mol
Exact Mass390.03
IUPAC NameN-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-4-thiophen-2-ylbutanamide
SMILESO=C(CCC(=O)c1cccs1)Nc1ncc(Cc2cccc(Cl)c2)s1
InChIInChI=1S/C18H15ClN2O2S2/c19-13-4-1-3-12(9-13)10-14-11-20-18(25-14)21-17(23)7-6-15(22)16-5-2-8-24-16/h1-5,8-9,11H,6-7,10H2,(H,20,21,23)
InChIKeyVDRHUTDLCHWXEJ-UHFFFAOYSA-N
XLogP5.05
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.92
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 18827701
N-[5-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
CID 18827722
N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 3144222
5-bromo-N-[2-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]furan-2-carboxamide
CID 42353416
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 2239669
N-(4-chloro-2-pyridinyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 108796358
N-[4-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]-2,4-difluorobenzamide
CID 42353957
2-acetamido-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 43045656
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 18836139
N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
CID 18827605
4-[(5-benzyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 27407164
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methoxyanilino)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-4-thiophen-2-ylbutanamide?
The IUPAC name of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-4-thiophen-2-ylbutanamide (CID 42027543) is N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-4-thiophen-2-ylbutanamide.
What is the SMILES notation for N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-4-thiophen-2-ylbutanamide?
The canonical SMILES for N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-4-thiophen-2-ylbutanamide is O=C(CCC(=O)c1cccs1)Nc1ncc(Cc2cccc(Cl)c2)s1.
What is the InChIKey of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-4-thiophen-2-ylbutanamide?
The InChIKey is VDRHUTDLCHWXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2S2/c19-13-4-1-3-12(9-13)10-14-11-20-18(25-14)21-17(23)7-6-15(22)16-5-2-8-24-16/h1-5,8-9,11H,6-7,10H2,(H,20,21,23).
What are the key properties of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-4-thiophen-2-ylbutanamide?
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-4-thiophen-2-ylbutanamide has a molecular weight of 390.92 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 42027543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).