(2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxoheptanenitrile

C17H18N2O2S — CID 94815121

IUPAC(2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxoheptanenitrile
SMILESCCCCC(=O)[C@H](C#N)c1nc(-c2ccc(OC)cc2)cs1
InChIInChI=1S/C17H18N2O2S/c1-3-4-5-16(20)14(10-18)17-19-15(11-22-17)12-6-8-13(21-2)9-7-12/h6-9,11,14H,3-5H2,1-2H3/t14-/m0/s1
InChIKeyMPYAOJPHFRESHY-AWEZNQCLSA-N
MW314.41 g/mol
LogP4.19
Rot. Bonds7

About (2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxoheptanenitrile

(2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxoheptanenitrile (PubChem CID 94815121) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is (2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxoheptanenitrile.

Molecular Properties

Compound Name(2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxoheptanenitrile
PubChem CID94815121
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name(2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxoheptanenitrile
SMILESCCCCC(=O)[C@H](C#N)c1nc(-c2ccc(OC)cc2)cs1
InChIInChI=1S/C17H18N2O2S/c1-3-4-5-16(20)14(10-18)17-19-15(11-22-17)12-6-8-13(21-2)9-7-12/h6-9,11,14H,3-5H2,1-2H3/t14-/m0/s1
InChIKeyMPYAOJPHFRESHY-AWEZNQCLSA-N
XLogP4.19
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-[(1S)-cyclopent-2-en-1-yl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
CID 94814714
(2R)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[(1R,2S)-2-methylcyclopropyl]-3-oxopropanenitrile
CID 94811845
(2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile
CID 129369415
4-(3,5-dimethylphenoxy)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
CID 23991288
4-(4-ethylphenoxy)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 23965686
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(5-methoxy-1H-indol-3-yl)-3-oxobutanenitrile
CID 78894541
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(4-methoxyphenyl)acetate
CID 8870357
5-(4-ethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile
CID 47569743
3-(4-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 47179992
3-(7,8-dihydronaphthalen-2-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 166189429
4-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 55536140
4-[2-[1-cyano-4-(furan-2-yl)-2-oxobutyl]-1,3-thiazol-4-yl]benzonitrile
CID 47597203

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxoheptanenitrile?
The IUPAC name of (2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxoheptanenitrile (CID 94815121) is (2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxoheptanenitrile.
What is the SMILES notation for (2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxoheptanenitrile?
The canonical SMILES for (2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxoheptanenitrile is CCCCC(=O)[C@H](C#N)c1nc(-c2ccc(OC)cc2)cs1.
What is the InChIKey of (2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxoheptanenitrile?
The InChIKey is MPYAOJPHFRESHY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-3-4-5-16(20)14(10-18)17-19-15(11-22-17)12-6-8-13(21-2)9-7-12/h6-9,11,14H,3-5H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxoheptanenitrile?
(2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxoheptanenitrile has a molecular weight of 314.41 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxoheptanenitrile is sourced from PubChem (CID 94815121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).