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

C23H29F3N4OS — CID 156735013

IUPAC2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H]1CCCN(C2CCN(c3ncc(C(=O)NCc4cccc(C(F)(F)F)c4)s3)CC2)C1
InChIInChI=1S/C23H29F3N4OS/c1-16-4-3-9-30(15-16)19-7-10-29(11-8-19)22-28-14-20(32-22)21(31)27-13-17-5-2-6-18(12-17)23(24,25)26/h2,5-6,12,14,16,19H,3-4,7-11,13,15H2,1H3,(H,27,31)/t16-/m1/s1
InChIKeyHSHITHPDUBUXHN-MRXNPFEDSA-N
MW466.57 g/mol
LogP4.79
Rot. Bonds5

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

2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 156735013) 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-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID156735013
Molecular FormulaC23H29F3N4OS
Molecular Weight466.57 g/mol
Exact Mass466.20
IUPAC Name2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H]1CCCN(C2CCN(c3ncc(C(=O)NCc4cccc(C(F)(F)F)c4)s3)CC2)C1
InChIInChI=1S/C23H29F3N4OS/c1-16-4-3-9-30(15-16)19-7-10-29(11-8-19)22-28-14-20(32-22)21(31)27-13-17-5-2-6-18(12-17)23(24,25)26/h2,5-6,12,14,16,19H,3-4,7-11,13,15H2,1H3,(H,27,31)/t16-/m1/s1
InChIKeyHSHITHPDUBUXHN-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

N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-1,3-thiazole-5-carboxamide
CID 156735204
MF-152
CID 11973722
2-(4-(2-(Trifluoromethyl)benzyl)piperazin-1-yl)thiazole-5-carboxamide
CID 46880665
1-[(2-acetamido-1,3-thiazol-5-yl)methyl]-N-benzylpiperidine-4-carboxamide
CID 163368392
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
N-methyl-2-(4-(2-(trifluoromethyl)benzoyl)piperazin-1-yl)thiazole-5-carboxamide
CID 45487353

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide (CID 156735013) is 2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[3-(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-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide is C[C@@H]1CCCN(C2CCN(c3ncc(C(=O)NCc4cccc(C(F)(F)F)c4)s3)CC2)C1.
What is the InChIKey of 2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is HSHITHPDUBUXHN-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H29F3N4OS/c1-16-4-3-9-30(15-16)19-7-10-29(11-8-19)22-28-14-20(32-22)21(31)27-13-17-5-2-6-18(12-17)23(24,25)26/h2,5-6,12,14,16,19H,3-4,7-11,13,15H2,1H3,(H,27,31)/t16-/m1/s1.
What are the key properties of 2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[3-(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-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 156735013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).