1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

C24H19F6N5OS — CID 16747567

IUPAC1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
SMILESO=C(Cn1cnc2cccnc21)N1CCC(c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)CC1
InChIInChI=1S/C24H19F6N5OS/c25-23(26,27)16-8-15(9-17(10-16)24(28,29)30)19-12-37-22(33-19)14-3-6-34(7-4-14)20(36)11-35-13-32-18-2-1-5-31-21(18)35/h1-2,5,8-10,12-14H,3-4,6-7,11H2
InChIKeyWMPDTGAMOVVMFF-UHFFFAOYSA-N
MW539.51 g/mol
LogP6.00
Rot. Bonds4

About 1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (PubChem CID 16747567) has the molecular formula C24H19F6N5OS and a molecular weight of 539.51 g/mol. Its IUPAC name is 1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
PubChem CID16747567
Molecular FormulaC24H19F6N5OS
Molecular Weight539.51 g/mol
Exact Mass539.12
IUPAC Name1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
SMILESO=C(Cn1cnc2cccnc21)N1CCC(c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)CC1
InChIInChI=1S/C24H19F6N5OS/c25-23(26,27)16-8-15(9-17(10-16)24(28,29)30)19-12-37-22(33-19)14-3-6-34(7-4-14)20(36)11-35-13-32-18-2-1-5-31-21(18)35/h1-2,5,8-10,12-14H,3-4,6-7,11H2
InChIKeyWMPDTGAMOVVMFF-UHFFFAOYSA-N
XLogP6.00
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.51
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The IUPAC name of 1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (CID 16747567) is 1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.
What is the SMILES notation for 1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The canonical SMILES for 1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is O=C(Cn1cnc2cccnc21)N1CCC(c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)CC1.
What is the InChIKey of 1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The InChIKey is WMPDTGAMOVVMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F6N5OS/c25-23(26,27)16-8-15(9-17(10-16)24(28,29)30)19-12-37-22(33-19)14-3-6-34(7-4-14)20(36)11-35-13-32-18-2-1-5-31-21(18)35/h1-2,5,8-10,12-14H,3-4,6-7,11H2.
What are the key properties of 1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone has a molecular weight of 539.51 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is sourced from PubChem (CID 16747567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).