N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-oxo-4-phenylbutanamide

C16H18N2O2S — CID 108737245

IUPACN-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-oxo-4-phenylbutanamide
SMILESCc1nc(C(C)NC(=O)CCC(=O)c2ccccc2)cs1
InChIInChI=1S/C16H18N2O2S/c1-11(14-10-21-12(2)18-14)17-16(20)9-8-15(19)13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3,(H,17,20)
InChIKeyLKBHQJWPXYZFGT-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.29
Rot. Bonds6

About N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-oxo-4-phenylbutanamide

N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-oxo-4-phenylbutanamide (PubChem CID 108737245) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-oxo-4-phenylbutanamide.

Molecular Properties

Compound NameN-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-oxo-4-phenylbutanamide
PubChem CID108737245
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC NameN-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-oxo-4-phenylbutanamide
SMILESCc1nc(C(C)NC(=O)CCC(=O)c2ccccc2)cs1
InChIInChI=1S/C16H18N2O2S/c1-11(14-10-21-12(2)18-14)17-16(20)9-8-15(19)13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3,(H,17,20)
InChIKeyLKBHQJWPXYZFGT-UHFFFAOYSA-N
XLogP3.29
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-4-phenylbutanamide
CID 47290668
(Z)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2,3-diphenylprop-2-enamide
CID 108760126
2-(4-methoxyphenyl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 108737207
(2R)-2-amino-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide;hydrochloride
CID 130620258
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-oxo-4-phenylbutanamide
CID 8534002
4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 108760051
4-oxo-4-phenyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butanamide
CID 95318867
4-oxo-4-phenyl-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butanamide
CID 95318866
3-ethoxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 108737233
N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
CID 131921348
2-methyl-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]prop-2-enamide
CID 108737160
(3S)-3-acetamido-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid
CID 104862990

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-oxo-4-phenylbutanamide?
The IUPAC name of N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-oxo-4-phenylbutanamide (CID 108737245) is N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-oxo-4-phenylbutanamide.
What is the SMILES notation for N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-oxo-4-phenylbutanamide?
The canonical SMILES for N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-oxo-4-phenylbutanamide is Cc1nc(C(C)NC(=O)CCC(=O)c2ccccc2)cs1.
What is the InChIKey of N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-oxo-4-phenylbutanamide?
The InChIKey is LKBHQJWPXYZFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-11(14-10-21-12(2)18-14)17-16(20)9-8-15(19)13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3,(H,17,20).
What are the key properties of N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-oxo-4-phenylbutanamide?
N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-oxo-4-phenylbutanamide has a molecular weight of 302.40 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-oxo-4-phenylbutanamide is sourced from PubChem (CID 108737245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).