N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide

C20H16F3N3O5S2 — CID 168838370

IUPACN-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)S(=O)(=O)N(c1ccc(C(F)(F)F)cc1)CCO2)c1csc(CO)n1
InChIInChI=1S/C20H16F3N3O5S2/c21-20(22,23)12-1-4-14(5-2-12)26-7-8-31-16-6-3-13(9-17(16)33(26,29)30)24-19(28)15-11-32-18(10-27)25-15/h1-6,9,11,27H,7-8,10H2,(H,24,28)
InChIKeyNSAOPNYPECEARM-UHFFFAOYSA-N
MW499.49 g/mol
LogP3.49
Rot. Bonds4

About N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide

N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide (PubChem CID 168838370) has the molecular formula C20H16F3N3O5S2 and a molecular weight of 499.49 g/mol. Its IUPAC name is N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide
PubChem CID168838370
Molecular FormulaC20H16F3N3O5S2
Molecular Weight499.49 g/mol
Exact Mass499.05
IUPAC NameN-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)S(=O)(=O)N(c1ccc(C(F)(F)F)cc1)CCO2)c1csc(CO)n1
InChIInChI=1S/C20H16F3N3O5S2/c21-20(22,23)12-1-4-14(5-2-12)26-7-8-31-16-6-3-13(9-17(16)33(26,29)30)24-19(28)15-11-32-18(10-27)25-15/h1-6,9,11,27H,7-8,10H2,(H,24,28)
InChIKeyNSAOPNYPECEARM-UHFFFAOYSA-N
XLogP3.49
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 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) is N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide is O=C(Nc1ccc2c(c1)S(=O)(=O)N(c1ccc(C(F)(F)F)cc1)CCO2)c1csc(CO)n1.
What is the InChIKey of N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is NSAOPNYPECEARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O5S2/c21-20(22,23)12-1-4-14(5-2-12)26-7-8-31-16-6-3-13(9-17(16)33(26,29)30)24-19(28)15-11-32-18(10-27)25-15/h1-6,9,11,27H,7-8,10H2,(H,24,28).
What are the key properties of N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide?
N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 499.49 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 168838370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).