2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide

C23H29F3N4OS — CID 156735036

IUPAC2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H]1CCCN(C2CCN(c3ncc(C(=O)NCc4ccc(C(F)(F)F)cc4)s3)CC2)C1
InChIInChI=1S/C23H29F3N4OS/c1-16-3-2-10-30(15-16)19-8-11-29(12-9-19)22-28-14-20(32-22)21(31)27-13-17-4-6-18(7-5-17)23(24,25)26/h4-7,14,16,19H,2-3,8-13,15H2,1H3,(H,27,31)/t16-/m1/s1
InChIKeyNVWNLAWPUXHHSF-MRXNPFEDSA-N
MW466.57 g/mol
LogP4.79
Rot. Bonds5

About 2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide

2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 156735036) has the molecular formula C23H29F3N4OS and a molecular weight of 466.57 g/mol. Its IUPAC name is 2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID156735036
Molecular FormulaC23H29F3N4OS
Molecular Weight466.57 g/mol
Exact Mass466.20
IUPAC Name2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H]1CCCN(C2CCN(c3ncc(C(=O)NCc4ccc(C(F)(F)F)cc4)s3)CC2)C1
InChIInChI=1S/C23H29F3N4OS/c1-16-3-2-10-30(15-16)19-8-11-29(12-9-19)22-28-14-20(32-22)21(31)27-13-17-4-6-18(7-5-17)23(24,25)26/h4-7,14,16,19H,2-3,8-13,15H2,1H3,(H,27,31)/t16-/m1/s1
InChIKeyNVWNLAWPUXHHSF-MRXNPFEDSA-N
XLogP4.79
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

MF-152
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2-(4-(2-(Trifluoromethyl)benzyl)piperazin-1-yl)thiazole-5-carboxamide
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2-(4-(6-fluoroindolin-1-yl)piperidine-1-carboxamido)-N-methylthiazole-5-carboxamide
CID 72725462
1-[(2-acetamido-1,3-thiazol-5-yl)methyl]-N-benzylpiperidine-4-carboxamide
CID 163368392
US10913733, Example 26
CID 129251519
US20240000767, Example 113
CID 156735009
US20240000767, Example 103
CID 156735053
US20240000767, Example 133
CID 156735066
US12540134, Example 127
CID 156735214
US20240000767, Example 117
CID 162434999
2-(4-(2-(Trifluoromethyl)phenylthio)piperidin-1-yl)thiazole-5-carboxamide
CID 46880666
2-(4-benzylpiperazin-1-yl)-N-hydroxy-1,3-thiazole-5-carboxamide
CID 11631108

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide (CID 156735036) is 2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide is C[C@@H]1CCCN(C2CCN(c3ncc(C(=O)NCc4ccc(C(F)(F)F)cc4)s3)CC2)C1.
What is the InChIKey of 2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is NVWNLAWPUXHHSF-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H29F3N4OS/c1-16-3-2-10-30(15-16)19-8-11-29(12-9-19)22-28-14-20(32-22)21(31)27-13-17-4-6-18(7-5-17)23(24,25)26/h4-7,14,16,19H,2-3,8-13,15H2,1H3,(H,27,31)/t16-/m1/s1.
What are the key properties of 2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 466.57 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 156735036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).