2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylacetamide

C28H32N6O4S2 — CID 23742578

IUPAC2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylacetamide
SMILESCOc1ccc(OC)c(C2C(C#N)=C(N)N(c3nnc(SCC(=O)NC4CCCCC4)s3)C3=C2C(=O)CCC3)c1
InChIInChI=1S/C28H32N6O4S2/c1-37-17-11-12-22(38-2)18(13-17)24-19(14-29)26(30)34(20-9-6-10-21(35)25(20)24)27-32-33-28(40-27)39-15-23(36)31-16-7-4-3-5-8-16/h11-13,16,24H,3-10,15,30H2,1-2H3,(H,31,36)
InChIKeyRLLHTPSYAAETOW-UHFFFAOYSA-N
MW580.74 g/mol
LogP4.40
Rot. Bonds8

About 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylacetamide

2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylacetamide (PubChem CID 23742578) has the molecular formula C28H32N6O4S2 and a molecular weight of 580.74 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylacetamide
PubChem CID23742578
Molecular FormulaC28H32N6O4S2
Molecular Weight580.74 g/mol
Exact Mass580.19
IUPAC Name2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylacetamide
SMILESCOc1ccc(OC)c(C2C(C#N)=C(N)N(c3nnc(SCC(=O)NC4CCCCC4)s3)C3=C2C(=O)CCC3)c1
InChIInChI=1S/C28H32N6O4S2/c1-37-17-11-12-22(38-2)18(13-17)24-19(14-29)26(30)34(20-9-6-10-21(35)25(20)24)27-32-33-28(40-27)39-15-23(36)31-16-7-4-3-5-8-16/h11-13,16,24H,3-10,15,30H2,1-2H3,(H,31,36)
InChIKeyRLLHTPSYAAETOW-UHFFFAOYSA-N
XLogP4.40
TPSA143.46 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.74
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylacetamide?
The IUPAC name of 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylacetamide (CID 23742578) is 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylacetamide is COc1ccc(OC)c(C2C(C#N)=C(N)N(c3nnc(SCC(=O)NC4CCCCC4)s3)C3=C2C(=O)CCC3)c1.
What is the InChIKey of 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylacetamide?
The InChIKey is RLLHTPSYAAETOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4S2/c1-37-17-11-12-22(38-2)18(13-17)24-19(14-29)26(30)34(20-9-6-10-21(35)25(20)24)27-32-33-28(40-27)39-15-23(36)31-16-7-4-3-5-8-16/h11-13,16,24H,3-10,15,30H2,1-2H3,(H,31,36).
What are the key properties of 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylacetamide?
2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylacetamide has a molecular weight of 580.74 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylacetamide is sourced from PubChem (CID 23742578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).