(3R)-N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide

C21H31N5OS — CID 96557631

IUPAC(3R)-N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide
SMILESCc1cc(C)nc(N2CCC[C@@H](C(=O)NCCc3nc(C(C)(C)C)cs3)C2)n1
InChIInChI=1S/C21H31N5OS/c1-14-11-15(2)24-20(23-14)26-10-6-7-16(12-26)19(27)22-9-8-18-25-17(13-28-18)21(3,4)5/h11,13,16H,6-10,12H2,1-5H3,(H,22,27)/t16-/m1/s1
InChIKeyQLDPHXIXUCICLW-MRXNPFEDSA-N
MW401.58 g/mol
LogP3.42
Rot. Bonds5

About (3R)-N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide

(3R)-N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 96557631) has the molecular formula C21H31N5OS and a molecular weight of 401.58 g/mol. Its IUPAC name is (3R)-N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide
PubChem CID96557631
Molecular FormulaC21H31N5OS
Molecular Weight401.58 g/mol
Exact Mass401.22
IUPAC Name(3R)-N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide
SMILESCc1cc(C)nc(N2CCC[C@@H](C(=O)NCCc3nc(C(C)(C)C)cs3)C2)n1
InChIInChI=1S/C21H31N5OS/c1-14-11-15(2)24-20(23-14)26-10-6-7-16(12-26)19(27)22-9-8-18-25-17(13-28-18)21(3,4)5/h11,13,16H,6-10,12H2,1-5H3,(H,22,27)/t16-/m1/s1
InChIKeyQLDPHXIXUCICLW-MRXNPFEDSA-N
XLogP3.42
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-1-(4,6-dimethylpyrimidin-2-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]piperidine-3-carboxamide
CID 96557748
(3R)-1-(4,6-dimethylpyrimidin-2-yl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 6557857
3-amino-N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]cyclohexane-1-carboxamide
CID 119878944
(3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-(2-pyridin-2-ylethyl)piperidine-3-carboxamide
CID 96558079
(3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[2-(furan-2-yl)ethyl]piperidine-3-carboxamide
CID 96557410
N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 56827253
(2S)-N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 95598721
ethyl 2-[[1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carbonyl]amino]acetate
CID 6487050
(3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-(oxan-4-ylmethyl)piperidine-3-carboxamide
CID 96558783
methyl (2R)-2-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 95598034
(3R)-1-(4,6-dimethylpyrimidin-2-yl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 96557903
(3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide
CID 96557817

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide (CID 96557631) is (3R)-N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide is Cc1cc(C)nc(N2CCC[C@@H](C(=O)NCCc3nc(C(C)(C)C)cs3)C2)n1.
What is the InChIKey of (3R)-N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide?
The InChIKey is QLDPHXIXUCICLW-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H31N5OS/c1-14-11-15(2)24-20(23-14)26-10-6-7-16(12-26)19(27)22-9-8-18-25-17(13-28-18)21(3,4)5/h11,13,16H,6-10,12H2,1-5H3,(H,22,27)/t16-/m1/s1.
What are the key properties of (3R)-N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide?
(3R)-N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide has a molecular weight of 401.58 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 96557631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).