5-[3-(4-methoxyphenyl)-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C19H15F3N4O2S — CID 123888113

IUPAC5-[3-(4-methoxyphenyl)-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESCOc1ccc(N2CCCC(=O)N(c3cnc(C#N)c(C(F)(F)F)c3)C2=S)cc1
InChIInChI=1S/C19H15F3N4O2S/c1-28-14-6-4-12(5-7-14)25-8-2-3-17(27)26(18(25)29)13-9-15(19(20,21)22)16(10-23)24-11-13/h4-7,9,11H,2-3,8H2,1H3
InChIKeyHVPIGANTWPGLOH-UHFFFAOYSA-N
MW420.42 g/mol
LogP3.90
Rot. Bonds3

About 5-[3-(4-methoxyphenyl)-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[3-(4-methoxyphenyl)-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 123888113) has the molecular formula C19H15F3N4O2S and a molecular weight of 420.42 g/mol. Its IUPAC name is 5-[3-(4-methoxyphenyl)-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[3-(4-methoxyphenyl)-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID123888113
Molecular FormulaC19H15F3N4O2S
Molecular Weight420.42 g/mol
Exact Mass420.09
IUPAC Name5-[3-(4-methoxyphenyl)-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESCOc1ccc(N2CCCC(=O)N(c3cnc(C#N)c(C(F)(F)F)c3)C2=S)cc1
InChIInChI=1S/C19H15F3N4O2S/c1-28-14-6-4-12(5-7-14)25-8-2-3-17(27)26(18(25)29)13-9-15(19(20,21)22)16(10-23)24-11-13/h4-7,9,11H,2-3,8H2,1H3
InChIKeyHVPIGANTWPGLOH-UHFFFAOYSA-N
XLogP3.90
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(4-fluorophenyl)-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 123545531
5-[7-oxo-3-(4-phenylphenyl)-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 123971856
5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 123953274
5-[3-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-fluorophenyl]-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 123323872
5-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 123209910
4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-pyridin-3-ylbenzamide
CID 123712684
5-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(2-pyridin-4-ylethyl)benzamide
CID 123346295
4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(furan-2-ylmethyl)benzamide
CID 123655387
4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(thiophen-2-ylmethyl)benzamide
CID 123795178
4-[3-[6-cyano-5-(difluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-methylbenzamide
CID 123679382
5-[5-[4-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 130246025
5-(8-oxo-5-phenyl-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 88917668

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-methoxyphenyl)-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 5-[3-(4-methoxyphenyl)-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 123888113) is 5-[3-(4-methoxyphenyl)-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-[3-(4-methoxyphenyl)-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 5-[3-(4-methoxyphenyl)-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is COc1ccc(N2CCCC(=O)N(c3cnc(C#N)c(C(F)(F)F)c3)C2=S)cc1.
What is the InChIKey of 5-[3-(4-methoxyphenyl)-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is HVPIGANTWPGLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2S/c1-28-14-6-4-12(5-7-14)25-8-2-3-17(27)26(18(25)29)13-9-15(19(20,21)22)16(10-23)24-11-13/h4-7,9,11H,2-3,8H2,1H3.
What are the key properties of 5-[3-(4-methoxyphenyl)-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
5-[3-(4-methoxyphenyl)-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 420.42 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-methoxyphenyl)-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 123888113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).