3-(1,1-dioxothian-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide

C24H24F3N3O4S2 — CID 121397139

IUPAC3-(1,1-dioxothian-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide
SMILESCc1cnc(-c2cc(OC3CCS(=O)(=O)CC3)cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)nc3)c2)s1
InChIInChI=1S/C24H24F3N3O4S2/c1-14-12-29-23(35-14)18-9-17(10-20(11-18)34-19-5-7-36(32,33)8-6-19)22(31)30-15(2)16-3-4-21(28-13-16)24(25,26)27/h3-4,9-13,15,19H,5-8H2,1-2H3,(H,30,31)/t15-/m1/s1
InChIKeyBRFDVYQZWOBZCT-OAHLLOKOSA-N
MW539.60 g/mol
LogP4.98
Rot. Bonds6

About 3-(1,1-dioxothian-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide

3-(1,1-dioxothian-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide (PubChem CID 121397139) has the molecular formula C24H24F3N3O4S2 and a molecular weight of 539.60 g/mol. Its IUPAC name is 3-(1,1-dioxothian-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide.

Molecular Properties

Compound Name3-(1,1-dioxothian-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide
PubChem CID121397139
Molecular FormulaC24H24F3N3O4S2
Molecular Weight539.60 g/mol
Exact Mass539.12
IUPAC Name3-(1,1-dioxothian-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide
SMILESCc1cnc(-c2cc(OC3CCS(=O)(=O)CC3)cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)nc3)c2)s1
InChIInChI=1S/C24H24F3N3O4S2/c1-14-12-29-23(35-14)18-9-17(10-20(11-18)34-19-5-7-36(32,33)8-6-19)22(31)30-15(2)16-3-4-21(28-13-16)24(25,26)27/h3-4,9-13,15,19H,5-8H2,1-2H3,(H,30,31)/t15-/m1/s1
InChIKeyBRFDVYQZWOBZCT-OAHLLOKOSA-N
XLogP4.98
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.60
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothian-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide?
The IUPAC name of 3-(1,1-dioxothian-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide (CID 121397139) is 3-(1,1-dioxothian-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide.
What is the SMILES notation for 3-(1,1-dioxothian-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide?
The canonical SMILES for 3-(1,1-dioxothian-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide is Cc1cnc(-c2cc(OC3CCS(=O)(=O)CC3)cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)nc3)c2)s1.
What is the InChIKey of 3-(1,1-dioxothian-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide?
The InChIKey is BRFDVYQZWOBZCT-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H24F3N3O4S2/c1-14-12-29-23(35-14)18-9-17(10-20(11-18)34-19-5-7-36(32,33)8-6-19)22(31)30-15(2)16-3-4-21(28-13-16)24(25,26)27/h3-4,9-13,15,19H,5-8H2,1-2H3,(H,30,31)/t15-/m1/s1.
What are the key properties of 3-(1,1-dioxothian-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide?
3-(1,1-dioxothian-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide has a molecular weight of 539.60 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothian-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide is sourced from PubChem (CID 121397139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).