methyl 4-cyclopentyl-2-[[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate

C17H17F2N3O3S2 — CID 75456655

IUPACmethyl 4-cyclopentyl-2-[[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)c2cccnc2SC(F)F)nc1C1CCCC1
InChIInChI=1S/C17H17F2N3O3S2/c1-25-15(24)12-11(9-5-2-3-6-9)21-17(26-12)22-13(23)10-7-4-8-20-14(10)27-16(18)19/h4,7-9,16H,2-3,5-6H2,1H3,(H,21,22,23)
InChIKeyBZOWBWYRRNEBHH-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.55
Rot. Bonds6

About methyl 4-cyclopentyl-2-[[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate

methyl 4-cyclopentyl-2-[[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 75456655) has the molecular formula C17H17F2N3O3S2 and a molecular weight of 413.47 g/mol. Its IUPAC name is methyl 4-cyclopentyl-2-[[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyclopentyl-2-[[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID75456655
Molecular FormulaC17H17F2N3O3S2
Molecular Weight413.47 g/mol
Exact Mass413.07
IUPAC Namemethyl 4-cyclopentyl-2-[[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)c2cccnc2SC(F)F)nc1C1CCCC1
InChIInChI=1S/C17H17F2N3O3S2/c1-25-15(24)12-11(9-5-2-3-6-9)21-17(26-12)22-13(23)10-7-4-8-20-14(10)27-16(18)19/h4,7-9,16H,2-3,5-6H2,1H3,(H,21,22,23)
InChIKeyBZOWBWYRRNEBHH-UHFFFAOYSA-N
XLogP4.55
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclopentyl-2-[[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-cyclopentyl-2-[[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate (CID 75456655) is methyl 4-cyclopentyl-2-[[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-cyclopentyl-2-[[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-cyclopentyl-2-[[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)c2cccnc2SC(F)F)nc1C1CCCC1.
What is the InChIKey of methyl 4-cyclopentyl-2-[[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is BZOWBWYRRNEBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O3S2/c1-25-15(24)12-11(9-5-2-3-6-9)21-17(26-12)22-13(23)10-7-4-8-20-14(10)27-16(18)19/h4,7-9,16H,2-3,5-6H2,1H3,(H,21,22,23).
What are the key properties of methyl 4-cyclopentyl-2-[[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate?
methyl 4-cyclopentyl-2-[[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 413.47 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclopentyl-2-[[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 75456655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).