N-[1,1-dihydroxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ4,2-benzoxathiazepin-8-yl]-4-methyl-1,3-thiazole-5-carboxamide

C20H18F3N3O4S2 — CID 166747826

IUPACN-[1,1-dihydroxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ4,2-benzoxathiazepin-8-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)Nc1ccc2c(c1)S(O)(O)N(c1ccc(C(F)(F)F)cc1)CCO2
InChIInChI=1S/C20H18F3N3O4S2/c1-12-18(31-11-24-12)19(27)25-14-4-7-16-17(10-14)32(28,29)26(8-9-30-16)15-5-2-13(3-6-15)20(21,22)23/h2-7,10-11,28-29H,8-9H2,1H3,(H,25,27)
InChIKeyPGYDPJIVCOPUGG-UHFFFAOYSA-N
MW485.51 g/mol
LogP5.65
Rot. Bonds3

About N-[1,1-dihydroxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ4,2-benzoxathiazepin-8-yl]-4-methyl-1,3-thiazole-5-carboxamide

N-[1,1-dihydroxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ4,2-benzoxathiazepin-8-yl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 166747826) has the molecular formula C20H18F3N3O4S2 and a molecular weight of 485.51 g/mol. Its IUPAC name is N-[1,1-dihydroxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ4,2-benzoxathiazepin-8-yl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1,1-dihydroxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ4,2-benzoxathiazepin-8-yl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID166747826
Molecular FormulaC20H18F3N3O4S2
Molecular Weight485.51 g/mol
Exact Mass485.07
IUPAC NameN-[1,1-dihydroxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ4,2-benzoxathiazepin-8-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)Nc1ccc2c(c1)S(O)(O)N(c1ccc(C(F)(F)F)cc1)CCO2
InChIInChI=1S/C20H18F3N3O4S2/c1-12-18(31-11-24-12)19(27)25-14-4-7-16-17(10-14)32(28,29)26(8-9-30-16)15-5-2-13(3-6-15)20(21,22)23/h2-7,10-11,28-29H,8-9H2,1H3,(H,25,27)
InChIKeyPGYDPJIVCOPUGG-UHFFFAOYSA-N
XLogP5.65
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.51
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide
CID 168838370
4-methyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 5297318
N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-2-oxo-1H-pyridine-4-carboxamide
CID 168838355
N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-4-fluoropyridine-3-carboxamide
CID 168838408
4-methyl-N-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxamide
CID 47035824
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4-(trifluoromethyl)benzamide
CID 110412476
N-(3,4-difluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 47035313
N-[4-[5-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 51353377
N-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 84554062
N-(3-fluoro-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 64782010
N-(3-amino-4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 18072743
2-hydroxy-5-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
CID 24697420

Frequently Asked Questions

What is the IUPAC name of N-[1,1-dihydroxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ4,2-benzoxathiazepin-8-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[1,1-dihydroxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ4,2-benzoxathiazepin-8-yl]-4-methyl-1,3-thiazole-5-carboxamide (CID 166747826) is N-[1,1-dihydroxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ4,2-benzoxathiazepin-8-yl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[1,1-dihydroxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ4,2-benzoxathiazepin-8-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[1,1-dihydroxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ4,2-benzoxathiazepin-8-yl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1ncsc1C(=O)Nc1ccc2c(c1)S(O)(O)N(c1ccc(C(F)(F)F)cc1)CCO2.
What is the InChIKey of N-[1,1-dihydroxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ4,2-benzoxathiazepin-8-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is PGYDPJIVCOPUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4S2/c1-12-18(31-11-24-12)19(27)25-14-4-7-16-17(10-14)32(28,29)26(8-9-30-16)15-5-2-13(3-6-15)20(21,22)23/h2-7,10-11,28-29H,8-9H2,1H3,(H,25,27).
What are the key properties of N-[1,1-dihydroxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ4,2-benzoxathiazepin-8-yl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[1,1-dihydroxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ4,2-benzoxathiazepin-8-yl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 485.51 g/mol, XLogP of 5.65, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1-dihydroxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ4,2-benzoxathiazepin-8-yl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 166747826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).