3-benzamido-N-(3-methoxyphenyl)-6-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4-carboxamide

C26H21F3N4O4S — CID 17324576

IUPAC3-benzamido-N-(3-methoxyphenyl)-6-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4-carboxamide
SMILESCOc1cccc(NC(=O)C2CC(=O)N(c3cccc(C(F)(F)F)c3)C(=S)N2NC(=O)c2ccccc2)c1
InChIInChI=1S/C26H21F3N4O4S/c1-37-20-12-6-10-18(14-20)30-24(36)21-15-22(34)32(19-11-5-9-17(13-19)26(27,28)29)25(38)33(21)31-23(35)16-7-3-2-4-8-16/h2-14,21H,15H2,1H3,(H,30,36)(H,31,35)
InChIKeyJRVRWTJIEYDYAY-UHFFFAOYSA-N
MW542.54 g/mol
LogP4.39
Rot. Bonds6

About 3-benzamido-N-(3-methoxyphenyl)-6-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4-carboxamide

3-benzamido-N-(3-methoxyphenyl)-6-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4-carboxamide (PubChem CID 17324576) has the molecular formula C26H21F3N4O4S and a molecular weight of 542.54 g/mol. Its IUPAC name is 3-benzamido-N-(3-methoxyphenyl)-6-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound Name3-benzamido-N-(3-methoxyphenyl)-6-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4-carboxamide
PubChem CID17324576
Molecular FormulaC26H21F3N4O4S
Molecular Weight542.54 g/mol
Exact Mass542.12
IUPAC Name3-benzamido-N-(3-methoxyphenyl)-6-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4-carboxamide
SMILESCOc1cccc(NC(=O)C2CC(=O)N(c3cccc(C(F)(F)F)c3)C(=S)N2NC(=O)c2ccccc2)c1
InChIInChI=1S/C26H21F3N4O4S/c1-37-20-12-6-10-18(14-20)30-24(36)21-15-22(34)32(19-11-5-9-17(13-19)26(27,28)29)25(38)33(21)31-23(35)16-7-3-2-4-8-16/h2-14,21H,15H2,1H3,(H,30,36)(H,31,35)
InChIKeyJRVRWTJIEYDYAY-UHFFFAOYSA-N
XLogP4.39
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.54
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzamido-N-(3-methoxyphenyl)-6-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4-carboxamide?
The IUPAC name of 3-benzamido-N-(3-methoxyphenyl)-6-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4-carboxamide (CID 17324576) is 3-benzamido-N-(3-methoxyphenyl)-6-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4-carboxamide.
What is the SMILES notation for 3-benzamido-N-(3-methoxyphenyl)-6-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4-carboxamide?
The canonical SMILES for 3-benzamido-N-(3-methoxyphenyl)-6-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4-carboxamide is COc1cccc(NC(=O)C2CC(=O)N(c3cccc(C(F)(F)F)c3)C(=S)N2NC(=O)c2ccccc2)c1.
What is the InChIKey of 3-benzamido-N-(3-methoxyphenyl)-6-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4-carboxamide?
The InChIKey is JRVRWTJIEYDYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O4S/c1-37-20-12-6-10-18(14-20)30-24(36)21-15-22(34)32(19-11-5-9-17(13-19)26(27,28)29)25(38)33(21)31-23(35)16-7-3-2-4-8-16/h2-14,21H,15H2,1H3,(H,30,36)(H,31,35).
What are the key properties of 3-benzamido-N-(3-methoxyphenyl)-6-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4-carboxamide?
3-benzamido-N-(3-methoxyphenyl)-6-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4-carboxamide has a molecular weight of 542.54 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzamido-N-(3-methoxyphenyl)-6-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 17324576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).