4-acetamido-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

C21H21F3N6O3S — CID 24829959

IUPAC4-acetamido-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESCOc1ncnc2sc(NC(=O)N3CCC(NC(C)=O)(c4cccc(C(F)(F)F)c4)CC3)nc12
InChIInChI=1S/C21H21F3N6O3S/c1-12(31)29-20(13-4-3-5-14(10-13)21(22,23)24)6-8-30(9-7-20)19(32)28-18-27-15-16(33-2)25-11-26-17(15)34-18/h3-5,10-11H,6-9H2,1-2H3,(H,29,31)(H,27,28,32)
InChIKeyCYHVZWBTWQWNLE-UHFFFAOYSA-N
MW494.50 g/mol
LogP3.77
Rot. Bonds4

About 4-acetamido-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

4-acetamido-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 24829959) has the molecular formula C21H21F3N6O3S and a molecular weight of 494.50 g/mol. Its IUPAC name is 4-acetamido-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-acetamido-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
PubChem CID24829959
Molecular FormulaC21H21F3N6O3S
Molecular Weight494.50 g/mol
Exact Mass494.13
IUPAC Name4-acetamido-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESCOc1ncnc2sc(NC(=O)N3CCC(NC(C)=O)(c4cccc(C(F)(F)F)c4)CC3)nc12
InChIInChI=1S/C21H21F3N6O3S/c1-12(31)29-20(13-4-3-5-14(10-13)21(22,23)24)6-8-30(9-7-20)19(32)28-18-27-15-16(33-2)25-11-26-17(15)34-18/h3-5,10-11H,6-9H2,1-2H3,(H,29,31)(H,27,28,32)
InChIKeyCYHVZWBTWQWNLE-UHFFFAOYSA-N
XLogP3.77
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S)-1-[3-(8-methoxy-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl)phenyl]ethyl]acetamide
CID 53321705
(R)-3-(4-fluoro-3-trifluoromethyl-benzylamino)-pyrrolidine-1-carboxylic acid (7-methoxy-thiazolo[5,4-d]pyrimidin-2-yl)-amide
CID 17757330
3,4-dihydroxy-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 24829448
4-(4-fluorophenyl)-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 24829451
4-Hydroxy-4-(3-trifluoromethyl-phenyl)-piperidine-1-carboxylic acid (7-methoxy-thiazolo[5,4-d]pyrimidin-2-yl)-amide
CID 24829619
N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 24829620
N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 24829621
N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxamide
CID 24829622
N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxamide
CID 24829788
4-[(4-fluorophenyl)methyl]-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidine-1-carboxamide
CID 24829792
N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxamide
CID 24829955
4'-Hydroxy-6-trifluoromethyl-3',4',5',6'-tetrahydro-2'h-[2,4']bipyridinyl-1'-carboxylic acid(7-methoxy-thiazolo[5,4-d]pyrimidin-2-yl)-amide
CID 24829958

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-acetamido-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 24829959) is 4-acetamido-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-acetamido-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-acetamido-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide is COc1ncnc2sc(NC(=O)N3CCC(NC(C)=O)(c4cccc(C(F)(F)F)c4)CC3)nc12.
What is the InChIKey of 4-acetamido-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The InChIKey is CYHVZWBTWQWNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O3S/c1-12(31)29-20(13-4-3-5-14(10-13)21(22,23)24)6-8-30(9-7-20)19(32)28-18-27-15-16(33-2)25-11-26-17(15)34-18/h3-5,10-11H,6-9H2,1-2H3,(H,29,31)(H,27,28,32).
What are the key properties of 4-acetamido-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
4-acetamido-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 494.50 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 24829959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).