4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(thiophen-2-ylmethyl)benzamide

About 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(thiophen-2-ylmethyl)benzamide

4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 123795178) has the molecular formula C24H17F4N5O2S2 and a molecular weight of 547.56 g/mol. Its IUPAC name is 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name	4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(thiophen-2-ylmethyl)benzamide
PubChem CID	123795178
Molecular Formula	C24H17F4N5O2S2
Molecular Weight	547.56 g/mol
Exact Mass	547.08
IUPAC Name	4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(thiophen-2-ylmethyl)benzamide
SMILES	N#Cc1ncc(N2C(=O)CCCN(c3ccc(C(=O)NCc4cccs4)c(F)c3)C2=S)cc1C(F)(F)F
InChI	InChI=1S/C24H17F4N5O2S2/c25-19-10-14(5-6-17(19)22(35)31-13-16-3-2-8-37-16)32-7-1-4-21(34)33(23(32)36)15-9-18(24(26,27)28)20(11-29)30-12-15/h2-3,5-6,8-10,12H,1,4,7,13H2,(H,31,35)
InChIKey	KAOVRRNVZCAZNL-UHFFFAOYSA-N
XLogP	5.02
TPSA	89.33 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.56
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(thiophen-2-ylmethyl)benzamide?

The IUPAC name of 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) is 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(thiophen-2-ylmethyl)benzamide.

What is the SMILES notation for 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(thiophen-2-ylmethyl)benzamide?

The canonical SMILES for 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(thiophen-2-ylmethyl)benzamide is N#Cc1ncc(N2C(=O)CCCN(c3ccc(C(=O)NCc4cccs4)c(F)c3)C2=S)cc1C(F)(F)F.

What is the InChIKey of 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(thiophen-2-ylmethyl)benzamide?

The InChIKey is KAOVRRNVZCAZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N5O2S2/c25-19-10-14(5-6-17(19)22(35)31-13-16-3-2-8-37-16)32-7-1-4-21(34)33(23(32)36)15-9-18(24(26,27)28)20(11-29)30-12-15/h2-3,5-6,8-10,12H,1,4,7,13H2,(H,31,35).

What are the key properties of 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(thiophen-2-ylmethyl)benzamide?

4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 547.56 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 123795178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).