N-[5-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide

C20H17F6N3O2S — CID 90531135

IUPACN-[5-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
SMILESO=C(Nc1nc2c(s1)CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2)C1CCC1
InChIInChI=1S/C20H17F6N3O2S/c21-19(22,23)12-6-11(7-13(8-12)20(24,25)26)17(31)29-5-4-14-15(9-29)32-18(27-14)28-16(30)10-2-1-3-10/h6-8,10H,1-5,9H2,(H,27,28,30)
InChIKeyUPIXMDDFHUUATO-UHFFFAOYSA-N
MW477.43 g/mol
LogP5.12
Rot. Bonds3

About N-[5-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide

N-[5-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide (PubChem CID 90531135) has the molecular formula C20H17F6N3O2S and a molecular weight of 477.43 g/mol. Its IUPAC name is N-[5-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[5-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
PubChem CID90531135
Molecular FormulaC20H17F6N3O2S
Molecular Weight477.43 g/mol
Exact Mass477.09
IUPAC NameN-[5-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
SMILESO=C(Nc1nc2c(s1)CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2)C1CCC1
InChIInChI=1S/C20H17F6N3O2S/c21-19(22,23)12-6-11(7-13(8-12)20(24,25)26)17(31)29-5-4-14-15(9-29)32-18(27-14)28-16(30)10-2-1-3-10/h6-8,10H,1-5,9H2,(H,27,28,30)
InChIKeyUPIXMDDFHUUATO-UHFFFAOYSA-N
XLogP5.12
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.43
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-[4-(trifluoromethyl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclopropanecarboxamide
CID 90525564
N-[5-(4-chlorobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
CID 90531120
N-[5-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]furan-2-carboxamide
CID 90526504
N-[5-(2-fluorobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
CID 90531115
N-[5-(cyclohexanecarbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
CID 90531084
N-[5-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
CID 90531357
N-[5-(5-bromo-2-chlorobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
CID 90531130
1-propan-2-yl-3-[5-[3-(trifluoromethyl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
CID 90529853
N-(5-propanoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)cyclobutanecarboxamide
CID 90531074
N-[5-(pyridine-3-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclopropanecarboxamide
CID 90525644
N-[5-(4-pyrrol-1-ylbenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclopropanecarboxamide
CID 90525443
N-[5-(1,3-benzothiazole-2-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
CID 90531213

Frequently Asked Questions

What is the IUPAC name of N-[5-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide?
The IUPAC name of N-[5-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide (CID 90531135) is N-[5-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[5-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[5-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide is O=C(Nc1nc2c(s1)CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2)C1CCC1.
What is the InChIKey of N-[5-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide?
The InChIKey is UPIXMDDFHUUATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6N3O2S/c21-19(22,23)12-6-11(7-13(8-12)20(24,25)26)17(31)29-5-4-14-15(9-29)32-18(27-14)28-16(30)10-2-1-3-10/h6-8,10H,1-5,9H2,(H,27,28,30).
What are the key properties of N-[5-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide?
N-[5-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide has a molecular weight of 477.43 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide is sourced from PubChem (CID 90531135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).