N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-oxo-4-phenylbutanamide

C16H18N2O2S — CID 121122695

IUPACN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-oxo-4-phenylbutanamide
SMILESCc1nc(C)c(CNC(=O)CCC(=O)c2ccccc2)s1
InChIInChI=1S/C16H18N2O2S/c1-11-15(21-12(2)18-11)10-17-16(20)9-8-14(19)13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3,(H,17,20)
InChIKeyAPBCJMKYKXDAJL-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.04
Rot. Bonds6

About N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-oxo-4-phenylbutanamide

N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-oxo-4-phenylbutanamide (PubChem CID 121122695) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-oxo-4-phenylbutanamide.

Molecular Properties

Compound NameN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-oxo-4-phenylbutanamide
PubChem CID121122695
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC NameN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-oxo-4-phenylbutanamide
SMILESCc1nc(C)c(CNC(=O)CCC(=O)c2ccccc2)s1
InChIInChI=1S/C16H18N2O2S/c1-11-15(21-12(2)18-11)10-17-16(20)9-8-14(19)13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3,(H,17,20)
InChIKeyAPBCJMKYKXDAJL-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-oxo-4-phenylbutanamide?
The IUPAC name of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-oxo-4-phenylbutanamide (CID 121122695) is N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-oxo-4-phenylbutanamide.
What is the SMILES notation for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-oxo-4-phenylbutanamide?
The canonical SMILES for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-oxo-4-phenylbutanamide is Cc1nc(C)c(CNC(=O)CCC(=O)c2ccccc2)s1.
What is the InChIKey of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-oxo-4-phenylbutanamide?
The InChIKey is APBCJMKYKXDAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-11-15(21-12(2)18-11)10-17-16(20)9-8-14(19)13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3,(H,17,20).
What are the key properties of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-oxo-4-phenylbutanamide?
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-oxo-4-phenylbutanamide has a molecular weight of 302.40 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-oxo-4-phenylbutanamide is sourced from PubChem (CID 121122695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).