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

C22H28F3N5OS — CID 156735111

IUPAC2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H]1CCCN(C2CCN(c3ncc(C(=O)NCc4cc(C(F)(F)F)ccn4)s3)CC2)C1
InChIInChI=1S/C22H28F3N5OS/c1-15-3-2-8-30(14-15)18-5-9-29(10-6-18)21-28-13-19(32-21)20(31)27-12-17-11-16(4-7-26-17)22(23,24)25/h4,7,11,13,15,18H,2-3,5-6,8-10,12,14H2,1H3,(H,27,31)/t15-/m1/s1
InChIKeyTZYQMXYEERLMFR-OAHLLOKOSA-N
MW467.56 g/mol
LogP4.19
Rot. Bonds5

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

2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 156735111) has the molecular formula C22H28F3N5OS and a molecular weight of 467.56 g/mol. Its IUPAC name is 2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID156735111
Molecular FormulaC22H28F3N5OS
Molecular Weight467.56 g/mol
Exact Mass467.20
IUPAC Name2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H]1CCCN(C2CCN(c3ncc(C(=O)NCc4cc(C(F)(F)F)ccn4)s3)CC2)C1
InChIInChI=1S/C22H28F3N5OS/c1-15-3-2-8-30(14-15)18-5-9-29(10-6-18)21-28-13-19(32-21)20(31)27-12-17-11-16(4-7-26-17)22(23,24)25/h4,7,11,13,15,18H,2-3,5-6,8-10,12,14H2,1H3,(H,27,31)/t15-/m1/s1
InChIKeyTZYQMXYEERLMFR-OAHLLOKOSA-N
XLogP4.19
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole-5-carboxamide (CID 156735111) is 2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[4-(trifluoromethyl)-2-pyridinyl]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)-2-pyridinyl]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole-5-carboxamide is C[C@@H]1CCCN(C2CCN(c3ncc(C(=O)NCc4cc(C(F)(F)F)ccn4)s3)CC2)C1.
What is the InChIKey of 2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is TZYQMXYEERLMFR-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H28F3N5OS/c1-15-3-2-8-30(14-15)18-5-9-29(10-6-18)21-28-13-19(32-21)20(31)27-12-17-11-16(4-7-26-17)22(23,24)25/h4,7,11,13,15,18H,2-3,5-6,8-10,12,14H2,1H3,(H,27,31)/t15-/m1/s1.
What are the key properties of 2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole-5-carboxamide?
2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 467.56 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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)-2-pyridinyl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 156735111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).