N-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

C27H26BrN3O3S — CID 23828206

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3nc4ccc(Br)cc4s3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C27H26BrN3O3S/c1-14-22(25(33)31-26-30-18-10-7-16(28)11-21(18)35-26)23(15-5-8-17(34-4)9-6-15)24-19(29-14)12-27(2,3)13-20(24)32/h5-11,23,29H,12-13H2,1-4H3,(H,30,31,33)
InChIKeyPPUJAYMIAYIGRQ-UHFFFAOYSA-N
MW552.49 g/mol
LogP6.31
Rot. Bonds4

About N-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

N-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 23828206) has the molecular formula C27H26BrN3O3S and a molecular weight of 552.49 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID23828206
Molecular FormulaC27H26BrN3O3S
Molecular Weight552.49 g/mol
Exact Mass551.09
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3nc4ccc(Br)cc4s3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C27H26BrN3O3S/c1-14-22(25(33)31-26-30-18-10-7-16(28)11-21(18)35-26)23(15-5-8-17(34-4)9-6-15)24-19(29-14)12-27(2,3)13-20(24)32/h5-11,23,29H,12-13H2,1-4H3,(H,30,31,33)
InChIKeyPPUJAYMIAYIGRQ-UHFFFAOYSA-N
XLogP6.31
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.49
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-N-(5-bromo-1,3-benzothiazol-2-yl)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 124578542
(4R)-N-(6-bromo-1,3-benzothiazol-2-yl)-2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 92905273
(4R)-N-(5-bromo-1,3-benzothiazol-2-yl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 98127347
(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
N-(5-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 44726618
4-(4-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3142904
methyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3103347
(4S)-N-(2-methoxyphenyl)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 996833
4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-N-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 23917015
4-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 23945037
(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
methyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099469

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 23828206) is N-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is COc1ccc(C2C(C(=O)Nc3nc4ccc(Br)cc4s3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is PPUJAYMIAYIGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN3O3S/c1-14-22(25(33)31-26-30-18-10-7-16(28)11-21(18)35-26)23(15-5-8-17(34-4)9-6-15)24-19(29-14)12-27(2,3)13-20(24)32/h5-11,23,29H,12-13H2,1-4H3,(H,30,31,33).
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 552.49 g/mol, XLogP of 6.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 23828206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).