5-(2-methyl-1,3-thiazol-4-yl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-sulfonamide

C18H13F3N4O3S3 — CID 2809749

IUPAC5-(2-methyl-1,3-thiazol-4-yl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-sulfonamide
SMILESCc1nc(-c2ccc(S(=O)(=O)NCc3nc(-c4ccc(C(F)(F)F)cc4)no3)s2)cs1
InChIInChI=1S/C18H13F3N4O3S3/c1-10-23-13(9-29-10)14-6-7-16(30-14)31(26,27)22-8-15-24-17(25-28-15)11-2-4-12(5-3-11)18(19,20)21/h2-7,9,22H,8H2,1H3
InChIKeyROQGTTFQKAZDDC-UHFFFAOYSA-N
MW486.52 g/mol
LogP4.73
Rot. Bonds6

About 5-(2-methyl-1,3-thiazol-4-yl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-sulfonamide

5-(2-methyl-1,3-thiazol-4-yl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-sulfonamide (PubChem CID 2809749) has the molecular formula C18H13F3N4O3S3 and a molecular weight of 486.52 g/mol. Its IUPAC name is 5-(2-methyl-1,3-thiazol-4-yl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-(2-methyl-1,3-thiazol-4-yl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-sulfonamide
PubChem CID2809749
Molecular FormulaC18H13F3N4O3S3
Molecular Weight486.52 g/mol
Exact Mass486.01
IUPAC Name5-(2-methyl-1,3-thiazol-4-yl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-sulfonamide
SMILESCc1nc(-c2ccc(S(=O)(=O)NCc3nc(-c4ccc(C(F)(F)F)cc4)no3)s2)cs1
InChIInChI=1S/C18H13F3N4O3S3/c1-10-23-13(9-29-10)14-6-7-16(30-14)31(26,27)22-8-15-24-17(25-28-15)11-2-4-12(5-3-11)18(19,20)21/h2-7,9,22H,8H2,1H3
InChIKeyROQGTTFQKAZDDC-UHFFFAOYSA-N
XLogP4.73
TPSA97.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-1,3-thiazol-4-yl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-sulfonamide?
The IUPAC name of 5-(2-methyl-1,3-thiazol-4-yl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-sulfonamide (CID 2809749) is 5-(2-methyl-1,3-thiazol-4-yl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-(2-methyl-1,3-thiazol-4-yl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-(2-methyl-1,3-thiazol-4-yl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-sulfonamide is Cc1nc(-c2ccc(S(=O)(=O)NCc3nc(-c4ccc(C(F)(F)F)cc4)no3)s2)cs1.
What is the InChIKey of 5-(2-methyl-1,3-thiazol-4-yl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-sulfonamide?
The InChIKey is ROQGTTFQKAZDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O3S3/c1-10-23-13(9-29-10)14-6-7-16(30-14)31(26,27)22-8-15-24-17(25-28-15)11-2-4-12(5-3-11)18(19,20)21/h2-7,9,22H,8H2,1H3.
What are the key properties of 5-(2-methyl-1,3-thiazol-4-yl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-sulfonamide?
5-(2-methyl-1,3-thiazol-4-yl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-sulfonamide has a molecular weight of 486.52 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-1,3-thiazol-4-yl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 2809749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).