N-[1-(1,1-dioxothiolan-3-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C23H21F3N4O5S — CID 126688316

IUPACN-[1-(1,1-dioxothiolan-3-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(N3CCCOC3=O)ccc2n1C1CCS(=O)(=O)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H21F3N4O5S/c24-23(25,26)15-4-1-3-14(11-15)20(31)28-21-27-18-12-16(29-8-2-9-35-22(29)32)5-6-19(18)30(21)17-7-10-36(33,34)13-17/h1,3-6,11-12,17H,2,7-10,13H2,(H,27,28,31)
InChIKeyBKRRZFRVRGQVRE-UHFFFAOYSA-N
MW522.51 g/mol
LogP4.01
Rot. Bonds4

About N-[1-(1,1-dioxothiolan-3-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[1-(1,1-dioxothiolan-3-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126688316) has the molecular formula C23H21F3N4O5S and a molecular weight of 522.51 g/mol. Its IUPAC name is N-[1-(1,1-dioxothiolan-3-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(1,1-dioxothiolan-3-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID126688316
Molecular FormulaC23H21F3N4O5S
Molecular Weight522.51 g/mol
Exact Mass522.12
IUPAC NameN-[1-(1,1-dioxothiolan-3-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(N3CCCOC3=O)ccc2n1C1CCS(=O)(=O)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H21F3N4O5S/c24-23(25,26)15-4-1-3-14(11-15)20(31)28-21-27-18-12-16(29-8-2-9-35-22(29)32)5-6-19(18)30(21)17-7-10-36(33,34)13-17/h1,3-6,11-12,17H,2,7-10,13H2,(H,27,28,31)
InChIKeyBKRRZFRVRGQVRE-UHFFFAOYSA-N
XLogP4.01
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.51
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,1-dioxothiolan-3-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(1,1-dioxothiolan-3-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 126688316) is N-[1-(1,1-dioxothiolan-3-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(1,1-dioxothiolan-3-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(1,1-dioxothiolan-3-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is O=C(Nc1nc2cc(N3CCCOC3=O)ccc2n1C1CCS(=O)(=O)C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[1-(1,1-dioxothiolan-3-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is BKRRZFRVRGQVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O5S/c24-23(25,26)15-4-1-3-14(11-15)20(31)28-21-27-18-12-16(29-8-2-9-35-22(29)32)5-6-19(18)30(21)17-7-10-36(33,34)13-17/h1,3-6,11-12,17H,2,7-10,13H2,(H,27,28,31).
What are the key properties of N-[1-(1,1-dioxothiolan-3-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-(1,1-dioxothiolan-3-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 522.51 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,1-dioxothiolan-3-yl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126688316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).