(2-methyl-4-phenyl-1,3-thiazol-5-yl)-[2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone

C23H23F3N4OS — CID 70696349

IUPAC(2-methyl-4-phenyl-1,3-thiazol-5-yl)-[2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
SMILESCc1nc(-c2ccccc2)c(C(=O)N2CCCCC2CNc2ccc(C(F)(F)F)cn2)s1
InChIInChI=1S/C23H23F3N4OS/c1-15-29-20(16-7-3-2-4-8-16)21(32-15)22(31)30-12-6-5-9-18(30)14-28-19-11-10-17(13-27-19)23(24,25)26/h2-4,7-8,10-11,13,18H,5-6,9,12,14H2,1H3,(H,27,28)
InChIKeyAZZBTULNABQPFK-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.64
Rot. Bonds5

About (2-methyl-4-phenyl-1,3-thiazol-5-yl)-[2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone

(2-methyl-4-phenyl-1,3-thiazol-5-yl)-[2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 70696349) has the molecular formula C23H23F3N4OS and a molecular weight of 460.53 g/mol. Its IUPAC name is (2-methyl-4-phenyl-1,3-thiazol-5-yl)-[2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-methyl-4-phenyl-1,3-thiazol-5-yl)-[2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
PubChem CID70696349
Molecular FormulaC23H23F3N4OS
Molecular Weight460.53 g/mol
Exact Mass460.15
IUPAC Name(2-methyl-4-phenyl-1,3-thiazol-5-yl)-[2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
SMILESCc1nc(-c2ccccc2)c(C(=O)N2CCCCC2CNc2ccc(C(F)(F)F)cn2)s1
InChIInChI=1S/C23H23F3N4OS/c1-15-29-20(16-7-3-2-4-8-16)21(32-15)22(31)30-12-6-5-9-18(30)14-28-19-11-10-17(13-27-19)23(24,25)26/h2-4,7-8,10-11,13,18H,5-6,9,12,14H2,1H3,(H,27,28)
InChIKeyAZZBTULNABQPFK-UHFFFAOYSA-N
XLogP5.64
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-phenyl-1,3-thiazol-5-yl)-[2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (2-methyl-4-phenyl-1,3-thiazol-5-yl)-[2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (CID 70696349) is (2-methyl-4-phenyl-1,3-thiazol-5-yl)-[2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-methyl-4-phenyl-1,3-thiazol-5-yl)-[2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (2-methyl-4-phenyl-1,3-thiazol-5-yl)-[2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is Cc1nc(-c2ccccc2)c(C(=O)N2CCCCC2CNc2ccc(C(F)(F)F)cn2)s1.
What is the InChIKey of (2-methyl-4-phenyl-1,3-thiazol-5-yl)-[2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The InChIKey is AZZBTULNABQPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4OS/c1-15-29-20(16-7-3-2-4-8-16)21(32-15)22(31)30-12-6-5-9-18(30)14-28-19-11-10-17(13-27-19)23(24,25)26/h2-4,7-8,10-11,13,18H,5-6,9,12,14H2,1H3,(H,27,28).
What are the key properties of (2-methyl-4-phenyl-1,3-thiazol-5-yl)-[2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
(2-methyl-4-phenyl-1,3-thiazol-5-yl)-[2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 460.53 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-phenyl-1,3-thiazol-5-yl)-[2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 70696349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).