2-[3-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-1-methylpyrazol-4-yl]propan-2-ol

C17H17F2N5O4S — CID 176856907

IUPAC2-[3-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-1-methylpyrazol-4-yl]propan-2-ol
SMILESCn1cc(C(C)(C)O)c(N2Cc3ccc(-c4nnc(C(F)F)o4)cc3S2(=O)=O)n1
InChIInChI=1S/C17H17F2N5O4S/c1-17(2,25)11-8-23(3)22-14(11)24-7-10-5-4-9(6-12(10)29(24,26)27)15-20-21-16(28-15)13(18)19/h4-6,8,13,25H,7H2,1-3H3
InChIKeyKCFRFWFZDMDMTA-UHFFFAOYSA-N
MW425.42 g/mol
LogP2.34
Rot. Bonds4

About 2-[3-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-1-methylpyrazol-4-yl]propan-2-ol

2-[3-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-1-methylpyrazol-4-yl]propan-2-ol (PubChem CID 176856907) has the molecular formula C17H17F2N5O4S and a molecular weight of 425.42 g/mol. Its IUPAC name is 2-[3-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-1-methylpyrazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-1-methylpyrazol-4-yl]propan-2-ol
PubChem CID176856907
Molecular FormulaC17H17F2N5O4S
Molecular Weight425.42 g/mol
Exact Mass425.10
IUPAC Name2-[3-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-1-methylpyrazol-4-yl]propan-2-ol
SMILESCn1cc(C(C)(C)O)c(N2Cc3ccc(-c4nnc(C(F)F)o4)cc3S2(=O)=O)n1
InChIInChI=1S/C17H17F2N5O4S/c1-17(2,25)11-8-23(3)22-14(11)24-7-10-5-4-9(6-12(10)29(24,26)27)15-20-21-16(28-15)13(18)19/h4-6,8,13,25H,7H2,1-3H3
InChIKeyKCFRFWFZDMDMTA-UHFFFAOYSA-N
XLogP2.34
TPSA114.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(1R,2R)-2-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide
CID 176856832
trans-(1R,2R)-2-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine
CID 176856769
cis-(1S,6R)-6-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-2,2-difluorocyclohexan-1-amine
CID 176856854
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[4-(5-fluoro-3-pyridinyl)-1-methylpyrazol-3-yl]-3H-isoindol-1-one
CID 137472446
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-(1-methyl-4-pyrazolo[1,5-a]pyridin-7-ylpyrazol-3-yl)-3H-isoindol-1-one
CID 138597941
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-pyridin-2-yloxycyclohexyl]-3H-1,2-benzothiazole 1,1-dioxide
CID 176856833
4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-methylpyridin-2-one
CID 146309641
tert-butyl N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]carbamate
CID 154665032
tert-butyl N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-N-methylcarbamate
CID 164717031
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]-3H-isoindol-1-one
CID 162511018
1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-7-ol
CID 176762471
3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[1-methyl-4-[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]pyrazol-3-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 138625781

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-1-methylpyrazol-4-yl]propan-2-ol?
The IUPAC name of 2-[3-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-1-methylpyrazol-4-yl]propan-2-ol (CID 176856907) is 2-[3-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-1-methylpyrazol-4-yl]propan-2-ol.
What is the SMILES notation for 2-[3-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-1-methylpyrazol-4-yl]propan-2-ol?
The canonical SMILES for 2-[3-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-1-methylpyrazol-4-yl]propan-2-ol is Cn1cc(C(C)(C)O)c(N2Cc3ccc(-c4nnc(C(F)F)o4)cc3S2(=O)=O)n1.
What is the InChIKey of 2-[3-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-1-methylpyrazol-4-yl]propan-2-ol?
The InChIKey is KCFRFWFZDMDMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N5O4S/c1-17(2,25)11-8-23(3)22-14(11)24-7-10-5-4-9(6-12(10)29(24,26)27)15-20-21-16(28-15)13(18)19/h4-6,8,13,25H,7H2,1-3H3.
What are the key properties of 2-[3-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-1-methylpyrazol-4-yl]propan-2-ol?
2-[3-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-1-methylpyrazol-4-yl]propan-2-ol has a molecular weight of 425.42 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-1-methylpyrazol-4-yl]propan-2-ol is sourced from PubChem (CID 176856907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).