ethyl (3S)-1-[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate

C16H20N4O3S — CID 94010683

IUPACethyl (3S)-1-[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2csc(-c3cnn(C)c3)n2)C1
InChIInChI=1S/C16H20N4O3S/c1-3-23-16(22)11-5-4-6-20(9-11)15(21)13-10-24-14(18-13)12-7-17-19(2)8-12/h7-8,10-11H,3-6,9H2,1-2H3/t11-/m0/s1
InChIKeyRPVLUGXRHGQUAG-NSHDSACASA-N
MW348.43 g/mol
LogP1.96
Rot. Bonds4

About ethyl (3S)-1-[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate (PubChem CID 94010683) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is ethyl (3S)-1-[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
PubChem CID94010683
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Nameethyl (3S)-1-[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2csc(-c3cnn(C)c3)n2)C1
InChIInChI=1S/C16H20N4O3S/c1-3-23-16(22)11-5-4-6-20(9-11)15(21)13-10-24-14(18-13)12-7-17-19(2)8-12/h7-8,10-11H,3-6,9H2,1-2H3/t11-/m0/s1
InChIKeyRPVLUGXRHGQUAG-NSHDSACASA-N
XLogP1.96
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (3S)-1-(thiadiazole-4-carbonyl)piperidine-3-carboxylate
CID 81345352
ethyl (3R)-1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
CID 41201409
ethyl 1-(4-methyl-1,3-thiazole-2-carbonyl)piperidine-3-carboxylate
CID 110696139
ethyl 1-(2-methylpyrazole-3-carbonyl)piperidine-3-carboxylate
CID 43664914
ethyl 1-(1-methylimidazole-4-carbonyl)piperidine-3-carboxylate
CID 103803360
1-[2-(4-ethoxyphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167150
ethyl (3S)-1-(5-methylpyrazine-2-carbonyl)piperidine-3-carboxylate
CID 81345143
(3S)-1-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119112072
ethyl 1-(6-methylpyridine-2-carbonyl)piperidine-3-carboxylate
CID 43423232
ethyl (3S)-1-(1,3,5-trimethylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 81338391
2,2-dimethyl-1-[4-[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]propan-1-one
CID 55792143
ethyl (3R)-1-(1,3,5-trimethylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 81338794

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate (CID 94010683) is ethyl (3S)-1-[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2csc(-c3cnn(C)c3)n2)C1.
What is the InChIKey of ethyl (3S)-1-[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate?
The InChIKey is RPVLUGXRHGQUAG-NSHDSACASA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-3-23-16(22)11-5-4-6-20(9-11)15(21)13-10-24-14(18-13)12-7-17-19(2)8-12/h7-8,10-11H,3-6,9H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 348.43 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 94010683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).