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

C26H25N3O4S — CID 3693010

IUPACN-(1,3-benzothiazol-2-yl)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCOc1cccc(C2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CCC3)c1OC
InChIInChI=1S/C26H25N3O4S/c1-14-21(25(31)29-26-28-16-9-4-5-13-20(16)34-26)22(23-17(27-14)10-7-11-18(23)30)15-8-6-12-19(32-2)24(15)33-3/h4-6,8-9,12-13,22,27H,7,10-11H2,1-3H3,(H,28,29,31)
InChIKeyBGLMZTYFXLQREZ-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.92
Rot. Bonds5

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

N-(1,3-benzothiazol-2-yl)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 3693010) 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-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID3693010
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCOc1cccc(C2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CCC3)c1OC
InChIInChI=1S/C26H25N3O4S/c1-14-21(25(31)29-26-28-16-9-4-5-13-20(16)34-26)22(23-17(27-14)10-7-11-18(23)30)15-8-6-12-19(32-2)24(15)33-3/h4-6,8-9,12-13,22,27H,7,10-11H2,1-3H3,(H,28,29,31)
InChIKeyBGLMZTYFXLQREZ-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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Related Compounds

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
(4R)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1230511
(4S)-N-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1230530
N-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 23917071
(4R)-4-(2,3-dimethoxyphenyl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1022639
(4R)-N-(1,3-benzothiazol-2-yl)-2-methyl-4-(1-methylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 51415048
(4R)-4-(2,3-dimethoxyphenyl)-N-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1339723
(4R)-N-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 92848370
(4S)-N-(1,3-benzothiazol-2-yl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 92848336
(4R)-4-(2-methoxyphenyl)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1022641
(4R)-N-(1,3-benzothiazol-2-yl)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1022504
(4S)-4-(2-bromophenyl)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1014765

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-(2,3-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-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 3693010) is N-(1,3-benzothiazol-2-yl)-4-(2,3-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-(2,3-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-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is COc1cccc(C2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CCC3)c1OC.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is BGLMZTYFXLQREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-14-21(25(31)29-26-28-16-9-4-5-13-20(16)34-26)22(23-17(27-14)10-7-11-18(23)30)15-8-6-12-19(32-2)24(15)33-3/h4-6,8-9,12-13,22,27H,7,10-11H2,1-3H3,(H,28,29,31).
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
N-(1,3-benzothiazol-2-yl)-4-(2,3-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-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 3693010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).