N-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C26H25N3O4S — CID 6615165

IUPACN-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1
InChIInChI=1S/C26H25N3O4S/c1-14-22(25(31)29-26-28-17-7-4-5-10-21(17)34-26)23(24-18(27-14)8-6-9-19(24)30)16-12-11-15(32-2)13-20(16)33-3/h4-5,7,10-13,23,27H,6,8-9H2,1-3H3,(H,28,29,31)
InChIKeyFKDPKLCPJUMEJY-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.92
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

N-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 6615165) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID6615165
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1
InChIInChI=1S/C26H25N3O4S/c1-14-22(25(31)29-26-28-17-7-4-5-10-21(17)34-26)23(24-18(27-14)8-6-9-19(24)30)16-12-11-15(32-2)13-20(16)33-3/h4-5,7,10-13,23,27H,6,8-9H2,1-3H3,(H,28,29,31)
InChIKeyFKDPKLCPJUMEJY-UHFFFAOYSA-N
XLogP4.92
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 6615165) is N-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is COc1ccc(C2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is FKDPKLCPJUMEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-14-22(25(31)29-26-28-17-7-4-5-10-21(17)34-26)23(24-18(27-14)8-6-9-19(24)30)16-12-11-15(32-2)13-20(16)33-3/h4-5,7,10-13,23,27H,6,8-9H2,1-3H3,(H,28,29,31).
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
N-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 475.57 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 6615165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).