4-methyl-N-(2-methylpropyl)-N-[2-[[5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]methoxy]-4-(trifluoromethyl)phenyl]-1,3-thiazole-2-sulfonamide

C25H25F3N4O5S2 — CID 162550404

IUPAC4-methyl-N-(2-methylpropyl)-N-[2-[[5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]methoxy]-4-(trifluoromethyl)phenyl]-1,3-thiazole-2-sulfonamide
SMILESCc1csc(S(=O)(=O)N(CC(C)C)c2ccc(C(F)(F)F)cc2OCC2=CC=C(c3noc(=O)[nH]3)C3CC23)n1
InChIInChI=1S/C25H25F3N4O5S2/c1-13(2)10-32(39(34,35)24-29-14(3)12-38-24)20-7-5-16(25(26,27)28)8-21(20)36-11-15-4-6-17(19-9-18(15)19)22-30-23(33)37-31-22/h4-8,12-13,18-19H,9-11H2,1-3H3,(H,30,31,33)
InChIKeyDTDPEPQVCMNANT-UHFFFAOYSA-N
MW582.63 g/mol
LogP5.04
Rot. Bonds9

About 4-methyl-N-(2-methylpropyl)-N-[2-[[5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]methoxy]-4-(trifluoromethyl)phenyl]-1,3-thiazole-2-sulfonamide

4-methyl-N-(2-methylpropyl)-N-[2-[[5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]methoxy]-4-(trifluoromethyl)phenyl]-1,3-thiazole-2-sulfonamide (PubChem CID 162550404) has the molecular formula C25H25F3N4O5S2 and a molecular weight of 582.63 g/mol. Its IUPAC name is 4-methyl-N-(2-methylpropyl)-N-[2-[[5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]methoxy]-4-(trifluoromethyl)phenyl]-1,3-thiazole-2-sulfonamide.

Molecular Properties

Compound Name4-methyl-N-(2-methylpropyl)-N-[2-[[5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]methoxy]-4-(trifluoromethyl)phenyl]-1,3-thiazole-2-sulfonamide
PubChem CID162550404
Molecular FormulaC25H25F3N4O5S2
Molecular Weight582.63 g/mol
Exact Mass582.12
IUPAC Name4-methyl-N-(2-methylpropyl)-N-[2-[[5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]methoxy]-4-(trifluoromethyl)phenyl]-1,3-thiazole-2-sulfonamide
SMILESCc1csc(S(=O)(=O)N(CC(C)C)c2ccc(C(F)(F)F)cc2OCC2=CC=C(c3noc(=O)[nH]3)C3CC23)n1
InChIInChI=1S/C25H25F3N4O5S2/c1-13(2)10-32(39(34,35)24-29-14(3)12-38-24)20-7-5-16(25(26,27)28)8-21(20)36-11-15-4-6-17(19-9-18(15)19)22-30-23(33)37-31-22/h4-8,12-13,18-19H,9-11H2,1-3H3,(H,30,31,33)
InChIKeyDTDPEPQVCMNANT-UHFFFAOYSA-N
XLogP5.04
TPSA118.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.63
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-methylpropyl)-N-[2-[[5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]methoxy]-4-(trifluoromethyl)phenyl]-1,3-thiazole-2-sulfonamide?
The IUPAC name of 4-methyl-N-(2-methylpropyl)-N-[2-[[5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]methoxy]-4-(trifluoromethyl)phenyl]-1,3-thiazole-2-sulfonamide (CID 162550404) is 4-methyl-N-(2-methylpropyl)-N-[2-[[5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]methoxy]-4-(trifluoromethyl)phenyl]-1,3-thiazole-2-sulfonamide.
What is the SMILES notation for 4-methyl-N-(2-methylpropyl)-N-[2-[[5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]methoxy]-4-(trifluoromethyl)phenyl]-1,3-thiazole-2-sulfonamide?
The canonical SMILES for 4-methyl-N-(2-methylpropyl)-N-[2-[[5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]methoxy]-4-(trifluoromethyl)phenyl]-1,3-thiazole-2-sulfonamide is Cc1csc(S(=O)(=O)N(CC(C)C)c2ccc(C(F)(F)F)cc2OCC2=CC=C(c3noc(=O)[nH]3)C3CC23)n1.
What is the InChIKey of 4-methyl-N-(2-methylpropyl)-N-[2-[[5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]methoxy]-4-(trifluoromethyl)phenyl]-1,3-thiazole-2-sulfonamide?
The InChIKey is DTDPEPQVCMNANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O5S2/c1-13(2)10-32(39(34,35)24-29-14(3)12-38-24)20-7-5-16(25(26,27)28)8-21(20)36-11-15-4-6-17(19-9-18(15)19)22-30-23(33)37-31-22/h4-8,12-13,18-19H,9-11H2,1-3H3,(H,30,31,33).
What are the key properties of 4-methyl-N-(2-methylpropyl)-N-[2-[[5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]methoxy]-4-(trifluoromethyl)phenyl]-1,3-thiazole-2-sulfonamide?
4-methyl-N-(2-methylpropyl)-N-[2-[[5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]methoxy]-4-(trifluoromethyl)phenyl]-1,3-thiazole-2-sulfonamide has a molecular weight of 582.63 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-methylpropyl)-N-[2-[[5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]methoxy]-4-(trifluoromethyl)phenyl]-1,3-thiazole-2-sulfonamide is sourced from PubChem (CID 162550404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).