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

C23H21F3N4O4S — CID 126720219

IUPACN-[5-(2-oxo-1,3-oxazinan-3-yl)-1-(1-oxothiolan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(N3CCCOC3=O)ccc2n1C1CCS(=O)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H21F3N4O4S/c24-23(25,26)15-4-1-3-14(11-15)20(31)28-21-27-18-12-16(29-8-2-9-34-22(29)32)5-6-19(18)30(21)17-7-10-35(33)13-17/h1,3-6,11-12,17H,2,7-10,13H2,(H,27,28,31)
InChIKeyHHXYWOWLRDNBSI-UHFFFAOYSA-N
MW506.51 g/mol
LogP4.35
Rot. Bonds4

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

N-[5-(2-oxo-1,3-oxazinan-3-yl)-1-(1-oxothiolan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126720219) has the molecular formula C23H21F3N4O4S and a molecular weight of 506.51 g/mol. Its IUPAC name is N-[5-(2-oxo-1,3-oxazinan-3-yl)-1-(1-oxothiolan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-(2-oxo-1,3-oxazinan-3-yl)-1-(1-oxothiolan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID126720219
Molecular FormulaC23H21F3N4O4S
Molecular Weight506.51 g/mol
Exact Mass506.12
IUPAC NameN-[5-(2-oxo-1,3-oxazinan-3-yl)-1-(1-oxothiolan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(N3CCCOC3=O)ccc2n1C1CCS(=O)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H21F3N4O4S/c24-23(25,26)15-4-1-3-14(11-15)20(31)28-21-27-18-12-16(29-8-2-9-34-22(29)32)5-6-19(18)30(21)17-7-10-35(33)13-17/h1,3-6,11-12,17H,2,7-10,13H2,(H,27,28,31)
InChIKeyHHXYWOWLRDNBSI-UHFFFAOYSA-N
XLogP4.35
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(2-oxo-1,3-oxazinan-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]butyl formate
CID 126720180
N-[1-(1,1-dioxothian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 126688503
N-(1-cyclohexyl-5-fluorobenzimidazol-2-yl)-3-(trifluoromethyl)benzamide
CID 138656728
3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide;N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-methylsulfonylbenzamide;N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
CID 159708026
N-[5-(6-cyclopropyl-2-oxo-1,3-oxazinan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 140899980
N-[5-(3-oxomorpholin-4-yl)-1-propylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 156570667
N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[5-methyl-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 118396001
N-[1-cyclohexyl-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide
CID 126720068
3-(difluoromethyl)-N-[1-(1-formylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
CID 126720214
3-(2-amino-1-cyclopentylbenzimidazol-5-yl)-1,3-oxazinan-2-one
CID 126705571
N-[5-methyl-1-[(1S,3S)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 72700005
ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate
CID 138657003

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-oxo-1,3-oxazinan-3-yl)-1-(1-oxothiolan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-(2-oxo-1,3-oxazinan-3-yl)-1-(1-oxothiolan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 126720219) is N-[5-(2-oxo-1,3-oxazinan-3-yl)-1-(1-oxothiolan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-(2-oxo-1,3-oxazinan-3-yl)-1-(1-oxothiolan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-(2-oxo-1,3-oxazinan-3-yl)-1-(1-oxothiolan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is O=C(Nc1nc2cc(N3CCCOC3=O)ccc2n1C1CCS(=O)C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[5-(2-oxo-1,3-oxazinan-3-yl)-1-(1-oxothiolan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is HHXYWOWLRDNBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O4S/c24-23(25,26)15-4-1-3-14(11-15)20(31)28-21-27-18-12-16(29-8-2-9-34-22(29)32)5-6-19(18)30(21)17-7-10-35(33)13-17/h1,3-6,11-12,17H,2,7-10,13H2,(H,27,28,31).
What are the key properties of N-[5-(2-oxo-1,3-oxazinan-3-yl)-1-(1-oxothiolan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[5-(2-oxo-1,3-oxazinan-3-yl)-1-(1-oxothiolan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 506.51 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-oxo-1,3-oxazinan-3-yl)-1-(1-oxothiolan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126720219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).