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

C25H25N9O2S3 — CID 23771709

IUPAC2-[[5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCc1nnc(NC(=O)CSc2nnc(N3C(N)=C(C#N)C(c4cccnc4)C4=C3CC(C)(C)CC4=O)s2)s1
InChIInChI=1S/C25H25N9O2S3/c1-4-18-30-31-22(38-18)29-17(36)12-37-24-33-32-23(39-24)34-15-8-25(2,3)9-16(35)20(15)19(14(10-26)21(34)27)13-6-5-7-28-11-13/h5-7,11,19H,4,8-9,12,27H2,1-3H3,(H,29,31,36)
InChIKeyMXWTUFBQPFHEQL-UHFFFAOYSA-N
MW579.74 g/mol
LogP4.02
Rot. Bonds7

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

2-[[5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 23771709) has the molecular formula C25H25N9O2S3 and a molecular weight of 579.74 g/mol. Its IUPAC name is 2-[[5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID23771709
Molecular FormulaC25H25N9O2S3
Molecular Weight579.74 g/mol
Exact Mass579.13
IUPAC Name2-[[5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCc1nnc(NC(=O)CSc2nnc(N3C(N)=C(C#N)C(c4cccnc4)C4=C3CC(C)(C)CC4=O)s2)s1
InChIInChI=1S/C25H25N9O2S3/c1-4-18-30-31-22(38-18)29-17(36)12-37-24-33-32-23(39-24)34-15-8-25(2,3)9-16(35)20(15)19(14(10-26)21(34)27)13-6-5-7-28-11-13/h5-7,11,19H,4,8-9,12,27H2,1-3H3,(H,29,31,36)
InChIKeyMXWTUFBQPFHEQL-UHFFFAOYSA-N
XLogP4.02
TPSA163.67 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.74
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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

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Launch Full Analysis

Related Compounds

2-amino-7,7-dimethyl-1-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 23858010
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
N-(4-acetamidophenyl)-2-[[5-[2-amino-3-cyano-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23941992
2-[[5-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 23885850
2-[[5-[2-amino-4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide
CID 23742645
2-[[5-[2-amino-4-(3-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 23913971
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-(2-chloro-3-pyridinyl)acetamide
CID 23829768
2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 23941848
2-[[5-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)acetamide
CID 23742618
2-[[5-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 23969896
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-(2,6-dichlorophenyl)acetamide
CID 23858155
2-[[2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(3-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
CID 23858090

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide (CID 23771709) is 2-[[5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide is CCc1nnc(NC(=O)CSc2nnc(N3C(N)=C(C#N)C(c4cccnc4)C4=C3CC(C)(C)CC4=O)s2)s1.
What is the InChIKey of 2-[[5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is MXWTUFBQPFHEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N9O2S3/c1-4-18-30-31-22(38-18)29-17(36)12-37-24-33-32-23(39-24)34-15-8-25(2,3)9-16(35)20(15)19(14(10-26)21(34)27)13-6-5-7-28-11-13/h5-7,11,19H,4,8-9,12,27H2,1-3H3,(H,29,31,36).
What are the key properties of 2-[[5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[[5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 579.74 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 23771709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).