(2S)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile

C14H18N2O2S — CID 94194525

IUPAC(2S)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile
SMILESCCc1nc([C@@H](C#N)C(=O)C[C@H]2CCCO2)sc1C
InChIInChI=1S/C14H18N2O2S/c1-3-12-9(2)19-14(16-12)11(8-15)13(17)7-10-5-4-6-18-10/h10-11H,3-7H2,1-2H3/t10-,11+/m1/s1
InChIKeySUDDPTCZKINPDC-MNOVXSKESA-N
MW278.38 g/mol
LogP2.76
Rot. Bonds5

About (2S)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile

(2S)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile (PubChem CID 94194525) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is (2S)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile.

Molecular Properties

Compound Name(2S)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile
PubChem CID94194525
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name(2S)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile
SMILESCCc1nc([C@@H](C#N)C(=O)C[C@H]2CCCO2)sc1C
InChIInChI=1S/C14H18N2O2S/c1-3-12-9(2)19-14(16-12)11(8-15)13(17)7-10-5-4-6-18-10/h10-11H,3-7H2,1-2H3/t10-,11+/m1/s1
InChIKeySUDDPTCZKINPDC-MNOVXSKESA-N
XLogP2.76
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propanenitrile
CID 97059088
2-(4-chlorophenyl)-3-oxo-4-(oxolan-2-yl)butanenitrile
CID 65155523
(2R)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 96996365
3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 71888724
3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 75404794
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-4-(oxolan-2-yl)butanenitrile
CID 65155218
N-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)-(oxan-3-yl)methyl]propan-2-amine
CID 55241841
N-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)-(oxan-4-yl)methyl]propan-2-amine
CID 62385435
acetonitrile;2-(oxolan-2-yl)acetic acid
CID 67212386
2-cyano-3-oxo-4-(oxolan-2-yl)-N-(2-phenylethyl)butanamide
CID 51086438
1-[(2R)-oxolan-2-yl]propan-2-one
CID 12812293
1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111138835

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile?
The IUPAC name of (2S)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile (CID 94194525) is (2S)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile.
What is the SMILES notation for (2S)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile?
The canonical SMILES for (2S)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile is CCc1nc([C@@H](C#N)C(=O)C[C@H]2CCCO2)sc1C.
What is the InChIKey of (2S)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile?
The InChIKey is SUDDPTCZKINPDC-MNOVXSKESA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-3-12-9(2)19-14(16-12)11(8-15)13(17)7-10-5-4-6-18-10/h10-11H,3-7H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of (2S)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile?
(2S)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile has a molecular weight of 278.38 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile is sourced from PubChem (CID 94194525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).