(2R)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[(1R,2S)-2-methylcyclopropyl]-3-oxopropanenitrile

C17H16N2O2S — CID 94811845

IUPAC(2R)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[(1R,2S)-2-methylcyclopropyl]-3-oxopropanenitrile
SMILESCOc1ccc(-c2csc([C@H](C#N)C(=O)[C@@H]3C[C@@H]3C)n2)cc1
InChIInChI=1S/C17H16N2O2S/c1-10-7-13(10)16(20)14(8-18)17-19-15(9-22-17)11-3-5-12(21-2)6-4-11/h3-6,9-10,13-14H,7H2,1-2H3/t10-,13+,14+/m0/s1
InChIKeyOIHSRTOLNKTGEU-ZLKJLUDKSA-N
MW312.39 g/mol
LogP3.65
Rot. Bonds5

About (2R)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[(1R,2S)-2-methylcyclopropyl]-3-oxopropanenitrile

(2R)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[(1R,2S)-2-methylcyclopropyl]-3-oxopropanenitrile (PubChem CID 94811845) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is (2R)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[(1R,2S)-2-methylcyclopropyl]-3-oxopropanenitrile.

Molecular Properties

Compound Name(2R)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[(1R,2S)-2-methylcyclopropyl]-3-oxopropanenitrile
PubChem CID94811845
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name(2R)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[(1R,2S)-2-methylcyclopropyl]-3-oxopropanenitrile
SMILESCOc1ccc(-c2csc([C@H](C#N)C(=O)[C@@H]3C[C@@H]3C)n2)cc1
InChIInChI=1S/C17H16N2O2S/c1-10-7-13(10)16(20)14(8-18)17-19-15(9-22-17)11-3-5-12(21-2)6-4-11/h3-6,9-10,13-14H,7H2,1-2H3/t10-,13+,14+/m0/s1
InChIKeyOIHSRTOLNKTGEU-ZLKJLUDKSA-N
XLogP3.65
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile
CID 129369415
(2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxoheptanenitrile
CID 94815121
(2R)-4-[(1S)-cyclopent-2-en-1-yl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
CID 94814714
3-(7,8-dihydronaphthalen-2-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 166189429
(3S)-3-cyano-N-(4-methoxy-2-nitrophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropanamide
CID 92836550
3-cyano-N-(4-methoxy-2-nitrophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropanamide
CID 4673556
3-(4-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 47179992
4-(3,5-dimethylphenoxy)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
CID 23991288
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(5-methoxy-1H-indol-3-yl)-3-oxobutanenitrile
CID 78894541
4-(4-ethylphenoxy)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 23965686
2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)-3-oxopropanenitrile
CID 23800147
(2R)-3-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 94338785

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[(1R,2S)-2-methylcyclopropyl]-3-oxopropanenitrile?
The IUPAC name of (2R)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[(1R,2S)-2-methylcyclopropyl]-3-oxopropanenitrile (CID 94811845) is (2R)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[(1R,2S)-2-methylcyclopropyl]-3-oxopropanenitrile.
What is the SMILES notation for (2R)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[(1R,2S)-2-methylcyclopropyl]-3-oxopropanenitrile?
The canonical SMILES for (2R)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[(1R,2S)-2-methylcyclopropyl]-3-oxopropanenitrile is COc1ccc(-c2csc([C@H](C#N)C(=O)[C@@H]3C[C@@H]3C)n2)cc1.
What is the InChIKey of (2R)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[(1R,2S)-2-methylcyclopropyl]-3-oxopropanenitrile?
The InChIKey is OIHSRTOLNKTGEU-ZLKJLUDKSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-10-7-13(10)16(20)14(8-18)17-19-15(9-22-17)11-3-5-12(21-2)6-4-11/h3-6,9-10,13-14H,7H2,1-2H3/t10-,13+,14+/m0/s1.
What are the key properties of (2R)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[(1R,2S)-2-methylcyclopropyl]-3-oxopropanenitrile?
(2R)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[(1R,2S)-2-methylcyclopropyl]-3-oxopropanenitrile has a molecular weight of 312.39 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[(1R,2S)-2-methylcyclopropyl]-3-oxopropanenitrile is sourced from PubChem (CID 94811845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).