2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

C25H23FN8O2S3 — CID 23771713

IUPAC2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1nnc(NC(=O)CSc2nnc(N3C(N)=C(C#N)C(c4ccc(F)cc4)C4=C3CC(C)(C)CC4=O)s2)s1
InChIInChI=1S/C25H23FN8O2S3/c1-12-30-31-22(38-12)29-18(36)11-37-24-33-32-23(39-24)34-16-8-25(2,3)9-17(35)20(16)19(15(10-27)21(34)28)13-4-6-14(26)7-5-13/h4-7,19H,8-9,11,28H2,1-3H3,(H,29,31,36)
InChIKeyJGBKSLGFBCRUHR-UHFFFAOYSA-N
MW582.71 g/mol
LogP4.51
Rot. Bonds6

About 2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 23771713) has the molecular formula C25H23FN8O2S3 and a molecular weight of 582.71 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID23771713
Molecular FormulaC25H23FN8O2S3
Molecular Weight582.71 g/mol
Exact Mass582.11
IUPAC Name2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1nnc(NC(=O)CSc2nnc(N3C(N)=C(C#N)C(c4ccc(F)cc4)C4=C3CC(C)(C)CC4=O)s2)s1
InChIInChI=1S/C25H23FN8O2S3/c1-12-30-31-22(38-12)29-18(36)11-37-24-33-32-23(39-24)34-16-8-25(2,3)9-17(35)20(16)19(15(10-27)21(34)28)13-4-6-14(26)7-5-13/h4-7,19H,8-9,11,28H2,1-3H3,(H,29,31,36)
InChIKeyJGBKSLGFBCRUHR-UHFFFAOYSA-N
XLogP4.51
TPSA150.78 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.71
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (CID 23771713) is 2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is Cc1nnc(NC(=O)CSc2nnc(N3C(N)=C(C#N)C(c4ccc(F)cc4)C4=C3CC(C)(C)CC4=O)s2)s1.
What is the InChIKey of 2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is JGBKSLGFBCRUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN8O2S3/c1-12-30-31-22(38-12)29-18(36)11-37-24-33-32-23(39-24)34-16-8-25(2,3)9-17(35)20(16)19(15(10-27)21(34)28)13-4-6-14(26)7-5-13/h4-7,19H,8-9,11,28H2,1-3H3,(H,29,31,36).
What are the key properties of 2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 582.71 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 23771713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).