N-[4-methyl-2-[4-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]ethyl]phenyl]phenyl]sulfonyl-1,3-thiazole-5-carboxamide

C29H24F3N3O4S2 — CID 178113334

IUPACN-[4-methyl-2-[4-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]ethyl]phenyl]phenyl]sulfonyl-1,3-thiazole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)c2cncs2)c(-c2ccc(CC(=O)N3CC(c4ccc(C(F)(F)F)cc4)C3)cc2)c1
InChIInChI=1S/C29H24F3N3O4S2/c1-18-2-11-26(41(38,39)34-28(37)25-14-33-17-40-25)24(12-18)21-5-3-19(4-6-21)13-27(36)35-15-22(16-35)20-7-9-23(10-8-20)29(30,31)32/h2-12,14,17,22H,13,15-16H2,1H3,(H,34,37)
InChIKeyYNQRWGKTKZTCDU-UHFFFAOYSA-N
MW599.66 g/mol
LogP5.42
Rot. Bonds7

About N-[4-methyl-2-[4-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]ethyl]phenyl]phenyl]sulfonyl-1,3-thiazole-5-carboxamide

N-[4-methyl-2-[4-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]ethyl]phenyl]phenyl]sulfonyl-1,3-thiazole-5-carboxamide (PubChem CID 178113334) has the molecular formula C29H24F3N3O4S2 and a molecular weight of 599.66 g/mol. Its IUPAC name is N-[4-methyl-2-[4-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]ethyl]phenyl]phenyl]sulfonyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-2-[4-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]ethyl]phenyl]phenyl]sulfonyl-1,3-thiazole-5-carboxamide
PubChem CID178113334
Molecular FormulaC29H24F3N3O4S2
Molecular Weight599.66 g/mol
Exact Mass599.12
IUPAC NameN-[4-methyl-2-[4-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]ethyl]phenyl]phenyl]sulfonyl-1,3-thiazole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)c2cncs2)c(-c2ccc(CC(=O)N3CC(c4ccc(C(F)(F)F)cc4)C3)cc2)c1
InChIInChI=1S/C29H24F3N3O4S2/c1-18-2-11-26(41(38,39)34-28(37)25-14-33-17-40-25)24(12-18)21-5-3-19(4-6-21)13-27(36)35-15-22(16-35)20-7-9-23(10-8-20)29(30,31)32/h2-12,14,17,22H,13,15-16H2,1H3,(H,34,37)
InChIKeyYNQRWGKTKZTCDU-UHFFFAOYSA-N
XLogP5.42
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.66
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-2-[4-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]ethyl]phenyl]phenyl]sulfonyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[4-methyl-2-[4-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]ethyl]phenyl]phenyl]sulfonyl-1,3-thiazole-5-carboxamide (CID 178113334) is N-[4-methyl-2-[4-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]ethyl]phenyl]phenyl]sulfonyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[4-methyl-2-[4-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]ethyl]phenyl]phenyl]sulfonyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[4-methyl-2-[4-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]ethyl]phenyl]phenyl]sulfonyl-1,3-thiazole-5-carboxamide is Cc1ccc(S(=O)(=O)NC(=O)c2cncs2)c(-c2ccc(CC(=O)N3CC(c4ccc(C(F)(F)F)cc4)C3)cc2)c1.
What is the InChIKey of N-[4-methyl-2-[4-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]ethyl]phenyl]phenyl]sulfonyl-1,3-thiazole-5-carboxamide?
The InChIKey is YNQRWGKTKZTCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O4S2/c1-18-2-11-26(41(38,39)34-28(37)25-14-33-17-40-25)24(12-18)21-5-3-19(4-6-21)13-27(36)35-15-22(16-35)20-7-9-23(10-8-20)29(30,31)32/h2-12,14,17,22H,13,15-16H2,1H3,(H,34,37).
What are the key properties of N-[4-methyl-2-[4-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]ethyl]phenyl]phenyl]sulfonyl-1,3-thiazole-5-carboxamide?
N-[4-methyl-2-[4-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]ethyl]phenyl]phenyl]sulfonyl-1,3-thiazole-5-carboxamide has a molecular weight of 599.66 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-2-[4-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]ethyl]phenyl]phenyl]sulfonyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 178113334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).