(3S)-1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidine-3-carboxamide

C16H15F3N6OS — CID 139343336

IUPAC(3S)-1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidine-3-carboxamide
SMILESNC(=O)[C@H]1CCCN(c2ccnc(-c3cnc4sc(C(F)(F)F)cn34)n2)C1
InChIInChI=1S/C16H15F3N6OS/c17-16(18,19)11-8-25-10(6-22-15(25)27-11)14-21-4-3-12(23-14)24-5-1-2-9(7-24)13(20)26/h3-4,6,8-9H,1-2,5,7H2,(H2,20,26)/t9-/m0/s1
InChIKeyATXJMTCKOYBISR-VIFPVBQESA-N
MW396.40 g/mol
LogP2.57
Rot. Bonds3

About (3S)-1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidine-3-carboxamide

(3S)-1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 139343336) has the molecular formula C16H15F3N6OS and a molecular weight of 396.40 g/mol. Its IUPAC name is (3S)-1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID139343336
Molecular FormulaC16H15F3N6OS
Molecular Weight396.40 g/mol
Exact Mass396.10
IUPAC Name(3S)-1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidine-3-carboxamide
SMILESNC(=O)[C@H]1CCCN(c2ccnc(-c3cnc4sc(C(F)(F)F)cn34)n2)C1
InChIInChI=1S/C16H15F3N6OS/c17-16(18,19)11-8-25-10(6-22-15(25)27-11)14-21-4-3-12(23-14)24-5-1-2-9(7-24)13(20)26/h3-4,6,8-9H,1-2,5,7H2,(H2,20,26)/t9-/m0/s1
InChIKeyATXJMTCKOYBISR-VIFPVBQESA-N
XLogP2.57
TPSA89.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidine-3-carboxamide (CID 139343336) is (3S)-1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidine-3-carboxamide is NC(=O)[C@H]1CCCN(c2ccnc(-c3cnc4sc(C(F)(F)F)cn34)n2)C1.
What is the InChIKey of (3S)-1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is ATXJMTCKOYBISR-VIFPVBQESA-N. The full InChI is InChI=1S/C16H15F3N6OS/c17-16(18,19)11-8-25-10(6-22-15(25)27-11)14-21-4-3-12(23-14)24-5-1-2-9(7-24)13(20)26/h3-4,6,8-9H,1-2,5,7H2,(H2,20,26)/t9-/m0/s1.
What are the key properties of (3S)-1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidine-3-carboxamide?
(3S)-1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 396.40 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 139343336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).