N-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide

C18H12F3N3O3S — CID 117090152

IUPACN-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cnc(Nc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C18H12F3N3O3S/c19-18(20,21)10-1-3-11(4-2-10)24-17-22-8-15(28-17)16(25)23-12-5-6-13-14(7-12)27-9-26-13/h1-8H,9H2,(H,22,24)(H,23,25)
InChIKeyPQJBXGQIZRFPIF-UHFFFAOYSA-N
MW407.37 g/mol
LogP4.89
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide

N-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide (PubChem CID 117090152) has the molecular formula C18H12F3N3O3S and a molecular weight of 407.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide
PubChem CID117090152
Molecular FormulaC18H12F3N3O3S
Molecular Weight407.37 g/mol
Exact Mass407.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cnc(Nc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C18H12F3N3O3S/c19-18(20,21)10-1-3-11(4-2-10)24-17-22-8-15(28-17)16(25)23-12-5-6-13-14(7-12)27-9-26-13/h1-8H,9H2,(H,22,24)(H,23,25)
InChIKeyPQJBXGQIZRFPIF-UHFFFAOYSA-N
XLogP4.89
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide (CID 117090152) is N-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1cnc(Nc2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide?
The InChIKey is PQJBXGQIZRFPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O3S/c19-18(20,21)10-1-3-11(4-2-10)24-17-22-8-15(28-17)16(25)23-12-5-6-13-14(7-12)27-9-26-13/h1-8H,9H2,(H,22,24)(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide has a molecular weight of 407.37 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 117090152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).