(2S,3S)-1-(2-cyclobutyloxyacetyl)-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide

C23H30N4O3S — CID 177213892

IUPAC(2S,3S)-1-(2-cyclobutyloxyacetyl)-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
SMILESCc1ccc(-c2csc(CNC(=O)[C@H]3CCCN(C(=O)COC4CCC4)[C@H]3C)n2)cn1
InChIInChI=1S/C23H30N4O3S/c1-15-8-9-17(11-24-15)20-14-31-21(26-20)12-25-23(29)19-7-4-10-27(16(19)2)22(28)13-30-18-5-3-6-18/h8-9,11,14,16,18-19H,3-7,10,12-13H2,1-2H3,(H,25,29)/t16-,19-/m0/s1
InChIKeyMNTNKXMRYPIXLI-LPHOPBHVSA-N
MW442.59 g/mol
LogP3.33
Rot. Bonds7

About (2S,3S)-1-(2-cyclobutyloxyacetyl)-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide

(2S,3S)-1-(2-cyclobutyloxyacetyl)-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide (PubChem CID 177213892) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is (2S,3S)-1-(2-cyclobutyloxyacetyl)-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-1-(2-cyclobutyloxyacetyl)-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
PubChem CID177213892
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name(2S,3S)-1-(2-cyclobutyloxyacetyl)-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
SMILESCc1ccc(-c2csc(CNC(=O)[C@H]3CCCN(C(=O)COC4CCC4)[C@H]3C)n2)cn1
InChIInChI=1S/C23H30N4O3S/c1-15-8-9-17(11-24-15)20-14-31-21(26-20)12-25-23(29)19-7-4-10-27(16(19)2)22(28)13-30-18-5-3-6-18/h8-9,11,14,16,18-19H,3-7,10,12-13H2,1-2H3,(H,25,29)/t16-,19-/m0/s1
InChIKeyMNTNKXMRYPIXLI-LPHOPBHVSA-N
XLogP3.33
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-1-[2-(2-fluoroethoxy)acetyl]-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
CID 177213448
(2S,3S)-1-(1,3-benzoxazole-2-carbonyl)-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
CID 177213456
(2S,3S)-1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]acetyl]-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methylpiperidine-3-carboxamide
CID 177213878
(2S,3S)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide
CID 177213680
(2S,3S)-2-methyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
CID 177213534
(2R,3R)-1-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116580
tert-butyl N-[(1R)-1-(4-fluorophenyl)-2-[2-[(2S,3S)-2-methyl-3-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]piperidin-1-yl]-2-oxoethoxy]ethyl]carbamate
CID 177213729
1-[1-(2-aminoethyl)triazole-4-carbonyl]-2-methyl-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
CID 177213647
(2S,3S)-2-methyl-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
CID 177213683
cis-(1S,2R)-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 95756886
(3S)-1-(2-methoxyacetyl)-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide
CID 177213594
N-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110393700

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(2-cyclobutyloxyacetyl)-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of (2S,3S)-1-(2-cyclobutyloxyacetyl)-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide (CID 177213892) is (2S,3S)-1-(2-cyclobutyloxyacetyl)-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-1-(2-cyclobutyloxyacetyl)-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (2S,3S)-1-(2-cyclobutyloxyacetyl)-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide is Cc1ccc(-c2csc(CNC(=O)[C@H]3CCCN(C(=O)COC4CCC4)[C@H]3C)n2)cn1.
What is the InChIKey of (2S,3S)-1-(2-cyclobutyloxyacetyl)-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide?
The InChIKey is MNTNKXMRYPIXLI-LPHOPBHVSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-15-8-9-17(11-24-15)20-14-31-21(26-20)12-25-23(29)19-7-4-10-27(16(19)2)22(28)13-30-18-5-3-6-18/h8-9,11,14,16,18-19H,3-7,10,12-13H2,1-2H3,(H,25,29)/t16-,19-/m0/s1.
What are the key properties of (2S,3S)-1-(2-cyclobutyloxyacetyl)-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide?
(2S,3S)-1-(2-cyclobutyloxyacetyl)-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide has a molecular weight of 442.59 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(2-cyclobutyloxyacetyl)-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 177213892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).