methyl 2-[1-(3-chloro-4-cyano-1,2-thiazol-5-yl)piperidin-3-yl]-2-methylpropanoate

C14H18ClN3O2S — CID 133444413

IUPACmethyl 2-[1-(3-chloro-4-cyano-1,2-thiazol-5-yl)piperidin-3-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)C1CCCN(c2snc(Cl)c2C#N)C1
InChIInChI=1S/C14H18ClN3O2S/c1-14(2,13(19)20-3)9-5-4-6-18(8-9)12-10(7-16)11(15)17-21-12/h9H,4-6,8H2,1-3H3
InChIKeyUVOLCONZDWAPTQ-UHFFFAOYSA-N
MW327.84 g/mol
LogP3.08
Rot. Bonds3

About methyl 2-[1-(3-chloro-4-cyano-1,2-thiazol-5-yl)piperidin-3-yl]-2-methylpropanoate

methyl 2-[1-(3-chloro-4-cyano-1,2-thiazol-5-yl)piperidin-3-yl]-2-methylpropanoate (PubChem CID 133444413) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is methyl 2-[1-(3-chloro-4-cyano-1,2-thiazol-5-yl)piperidin-3-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[1-(3-chloro-4-cyano-1,2-thiazol-5-yl)piperidin-3-yl]-2-methylpropanoate
PubChem CID133444413
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC Namemethyl 2-[1-(3-chloro-4-cyano-1,2-thiazol-5-yl)piperidin-3-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)C1CCCN(c2snc(Cl)c2C#N)C1
InChIInChI=1S/C14H18ClN3O2S/c1-14(2,13(19)20-3)9-5-4-6-18(8-9)12-10(7-16)11(15)17-21-12/h9H,4-6,8H2,1-3H3
InChIKeyUVOLCONZDWAPTQ-UHFFFAOYSA-N
XLogP3.08
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[1-(3-chloro-4-cyano-1,2-thiazol-5-yl)piperidin-3-yl]-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)pyrrolidin-3-yl] N-tert-butylcarbamate
CID 123138539
methyl 2-[1-(4-cyano-5,6-dimethylpyridazin-3-yl)piperidin-3-yl]-2-methylpropanoate
CID 133444578
5-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-chloro-1,2-thiazole-4-carbonitrile
CID 95622923
3-chloro-5-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-1,2-thiazole-4-carbonitrile
CID 133390666
N-(5-bromo-2-pyridinyl)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)piperidine-3-carboxamide
CID 133270039
1-(3-chloro-4-cyano-1,2-thiazol-5-yl)-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 71890791
methyl 2-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperidin-3-yl]-2-methylpropanoate
CID 133444450
methyl 3-amino-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2-thiazole-4-carboxylate
CID 103382171
2-[1-(3-chloro-2-cyanophenyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83199117
methyl 2-[1-(5-bromo-2-pyridinyl)piperidin-3-yl]-2-methylpropanoate
CID 133444478
2-[1-(3-chloro-4-cyano-2-pyridinyl)piperidin-3-yl]-2-methylpropanoic acid
CID 107056581
3-chloro-5-[(2R)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]-1,2-thiazole-4-carbonitrile
CID 95971135

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3-chloro-4-cyano-1,2-thiazol-5-yl)piperidin-3-yl]-2-methylpropanoate?
The IUPAC name of methyl 2-[1-(3-chloro-4-cyano-1,2-thiazol-5-yl)piperidin-3-yl]-2-methylpropanoate (CID 133444413) is methyl 2-[1-(3-chloro-4-cyano-1,2-thiazol-5-yl)piperidin-3-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[1-(3-chloro-4-cyano-1,2-thiazol-5-yl)piperidin-3-yl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[1-(3-chloro-4-cyano-1,2-thiazol-5-yl)piperidin-3-yl]-2-methylpropanoate is COC(=O)C(C)(C)C1CCCN(c2snc(Cl)c2C#N)C1.
What is the InChIKey of methyl 2-[1-(3-chloro-4-cyano-1,2-thiazol-5-yl)piperidin-3-yl]-2-methylpropanoate?
The InChIKey is UVOLCONZDWAPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2S/c1-14(2,13(19)20-3)9-5-4-6-18(8-9)12-10(7-16)11(15)17-21-12/h9H,4-6,8H2,1-3H3.
What are the key properties of methyl 2-[1-(3-chloro-4-cyano-1,2-thiazol-5-yl)piperidin-3-yl]-2-methylpropanoate?
methyl 2-[1-(3-chloro-4-cyano-1,2-thiazol-5-yl)piperidin-3-yl]-2-methylpropanoate has a molecular weight of 327.84 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3-chloro-4-cyano-1,2-thiazol-5-yl)piperidin-3-yl]-2-methylpropanoate is sourced from PubChem (CID 133444413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).