N-[4-cyano-1-(4-methoxyphenyl)-4-(4-methyl-1,3-thiazol-2-yl)-3-oxobutyl]acetamide

C18H19N3O3S — CID 86981823

IUPACN-[4-cyano-1-(4-methoxyphenyl)-4-(4-methyl-1,3-thiazol-2-yl)-3-oxobutyl]acetamide
SMILESCOc1ccc(C(CC(=O)C(C#N)c2nc(C)cs2)NC(C)=O)cc1
InChIInChI=1S/C18H19N3O3S/c1-11-10-25-18(20-11)15(9-19)17(23)8-16(21-12(2)22)13-4-6-14(24-3)7-5-13/h4-7,10,15-16H,8H2,1-3H3,(H,21,22)
InChIKeyBFKJIXKJYPGHOX-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.90
Rot. Bonds7

About N-[4-cyano-1-(4-methoxyphenyl)-4-(4-methyl-1,3-thiazol-2-yl)-3-oxobutyl]acetamide

N-[4-cyano-1-(4-methoxyphenyl)-4-(4-methyl-1,3-thiazol-2-yl)-3-oxobutyl]acetamide (PubChem CID 86981823) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is N-[4-cyano-1-(4-methoxyphenyl)-4-(4-methyl-1,3-thiazol-2-yl)-3-oxobutyl]acetamide.

Molecular Properties

Compound NameN-[4-cyano-1-(4-methoxyphenyl)-4-(4-methyl-1,3-thiazol-2-yl)-3-oxobutyl]acetamide
PubChem CID86981823
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC NameN-[4-cyano-1-(4-methoxyphenyl)-4-(4-methyl-1,3-thiazol-2-yl)-3-oxobutyl]acetamide
SMILESCOc1ccc(C(CC(=O)C(C#N)c2nc(C)cs2)NC(C)=O)cc1
InChIInChI=1S/C18H19N3O3S/c1-11-10-25-18(20-11)15(9-19)17(23)8-16(21-12(2)22)13-4-6-14(24-3)7-5-13/h4-7,10,15-16H,8H2,1-3H3,(H,21,22)
InChIKeyBFKJIXKJYPGHOX-UHFFFAOYSA-N
XLogP2.90
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 47179992
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(4-methoxyphenyl)acetate
CID 8870357
(2R)-2-(4-methyl-1,3-thiazol-2-yl)-4-naphthalen-2-ylsulfanyl-3-oxobutanenitrile
CID 8954690
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 8945656
5-(4-ethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile
CID 47569743
(3S)-3-acetamido-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(4-methoxyphenyl)propanamide
CID 29482131
N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 10774699
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-methylbut-2-enoate
CID 8936558
(3S)-3-acetamido-3-(4-methoxyphenyl)-N-pyridin-2-ylpropanamide
CID 29466251
(2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxoheptanenitrile
CID 94815121
(2S)-4-(4-chlorophenyl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 41099344
(3S)-3-acetamido-N-(2,6-diethylphenyl)-3-(4-methoxyphenyl)propanamide
CID 40812809

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-1-(4-methoxyphenyl)-4-(4-methyl-1,3-thiazol-2-yl)-3-oxobutyl]acetamide?
The IUPAC name of N-[4-cyano-1-(4-methoxyphenyl)-4-(4-methyl-1,3-thiazol-2-yl)-3-oxobutyl]acetamide (CID 86981823) is N-[4-cyano-1-(4-methoxyphenyl)-4-(4-methyl-1,3-thiazol-2-yl)-3-oxobutyl]acetamide.
What is the SMILES notation for N-[4-cyano-1-(4-methoxyphenyl)-4-(4-methyl-1,3-thiazol-2-yl)-3-oxobutyl]acetamide?
The canonical SMILES for N-[4-cyano-1-(4-methoxyphenyl)-4-(4-methyl-1,3-thiazol-2-yl)-3-oxobutyl]acetamide is COc1ccc(C(CC(=O)C(C#N)c2nc(C)cs2)NC(C)=O)cc1.
What is the InChIKey of N-[4-cyano-1-(4-methoxyphenyl)-4-(4-methyl-1,3-thiazol-2-yl)-3-oxobutyl]acetamide?
The InChIKey is BFKJIXKJYPGHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-11-10-25-18(20-11)15(9-19)17(23)8-16(21-12(2)22)13-4-6-14(24-3)7-5-13/h4-7,10,15-16H,8H2,1-3H3,(H,21,22).
What are the key properties of N-[4-cyano-1-(4-methoxyphenyl)-4-(4-methyl-1,3-thiazol-2-yl)-3-oxobutyl]acetamide?
N-[4-cyano-1-(4-methoxyphenyl)-4-(4-methyl-1,3-thiazol-2-yl)-3-oxobutyl]acetamide has a molecular weight of 357.44 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-1-(4-methoxyphenyl)-4-(4-methyl-1,3-thiazol-2-yl)-3-oxobutyl]acetamide is sourced from PubChem (CID 86981823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).