6-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one

C21H28N2O4S — CID 55874191

IUPAC6-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one
SMILESCC1CCN(C(=O)c2ccc3c(c2)S(=O)(=O)N(C(C)C)C3=O)C2CCCCC12
InChIInChI=1S/C21H28N2O4S/c1-13(2)23-21(25)17-9-8-15(12-19(17)28(23,26)27)20(24)22-11-10-14(3)16-6-4-5-7-18(16)22/h8-9,12-14,16,18H,4-7,10-11H2,1-3H3
InChIKeyDAJVCBGPIPVQLS-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.28
Rot. Bonds2

About 6-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one

6-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one (PubChem CID 55874191) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 6-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one
PubChem CID55874191
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name6-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one
SMILESCC1CCN(C(=O)c2ccc3c(c2)S(=O)(=O)N(C(C)C)C3=O)C2CCCCC12
InChIInChI=1S/C21H28N2O4S/c1-13(2)23-21(25)17-9-8-15(12-19(17)28(23,26)27)20(24)22-11-10-14(3)16-6-4-5-7-18(16)22/h8-9,12-14,16,18H,4-7,10-11H2,1-3H3
InChIKeyDAJVCBGPIPVQLS-UHFFFAOYSA-N
XLogP3.28
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one with MolForge

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Launch Full Analysis

Related Compounds

6-(2,3-dimethylpiperazine-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;hydrochloride
CID 120572023
(4-amino-3-methylphenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
CID 60945512
(3-bromo-4-chlorophenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
CID 107999426
6-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one
CID 55850105
[2-(aminomethyl)-4-pyridinyl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
CID 114326014
N-[1-(aminomethyl)cyclopentyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 119567891
2-ethyl-6-(2-ethylpiperidine-1-carbonyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 87023575
1,1,3-trioxo-N-piperidin-4-yl-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119389740
1,1,3-trioxo-2-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119513990
2-[2-methoxy-4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenoxy]acetamide
CID 71889428
N-(2-aminoethyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 119385002
6-[2-(aminomethyl)piperidine-1-carbonyl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 119468267

Frequently Asked Questions

What is the IUPAC name of 6-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one?
The IUPAC name of 6-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one (CID 55874191) is 6-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one?
The canonical SMILES for 6-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one is CC1CCN(C(=O)c2ccc3c(c2)S(=O)(=O)N(C(C)C)C3=O)C2CCCCC12.
What is the InChIKey of 6-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one?
The InChIKey is DAJVCBGPIPVQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-13(2)23-21(25)17-9-8-15(12-19(17)28(23,26)27)20(24)22-11-10-14(3)16-6-4-5-7-18(16)22/h8-9,12-14,16,18H,4-7,10-11H2,1-3H3.
What are the key properties of 6-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one?
6-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one has a molecular weight of 404.53 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one is sourced from PubChem (CID 55874191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).