N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide

C25H23N3O4S — CID 16945907

IUPACN-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2C(=O)N1CCCc2ccccc21)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H23N3O4S/c29-23(16-10-11-19-20(13-16)32-14-31-19)27-25-26-22-17(7-3-9-21(22)33-25)24(30)28-12-4-6-15-5-1-2-8-18(15)28/h1-2,5,8,10-11,13,17H,3-4,6-7,9,12,14H2,(H,26,27,29)
InChIKeyJPHFAZNKPYMSQL-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.52
Rot. Bonds3

About N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide

N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 16945907) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID16945907
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC NameN-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2C(=O)N1CCCc2ccccc21)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H23N3O4S/c29-23(16-10-11-19-20(13-16)32-14-31-19)27-25-26-22-17(7-3-9-21(22)33-25)24(30)28-12-4-6-15-5-1-2-8-18(15)28/h1-2,5,8,10-11,13,17H,3-4,6-7,9,12,14H2,(H,26,27,29)
InChIKeyJPHFAZNKPYMSQL-UHFFFAOYSA-N
XLogP4.52
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-methoxybenzamide
CID 16945586
N-[(4S)-4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40935808
N-[4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 16945846
2-(1,3-benzodioxole-5-carbonylamino)-N-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945870
N-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 16945861
(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40936050
(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40936000
2-(1,3-benzodioxole-5-carbonylamino)-N-(2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945942
2-(1,3-benzodioxole-5-carbonylamino)-N-(4-ethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945913
2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947788
2-(1,3-benzodioxole-5-carbonylamino)-N-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945923
2-(1,3-benzodioxole-5-carbonylamino)-N-prop-2-enyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945873

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide (CID 16945907) is N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1nc2c(s1)CCCC2C(=O)N1CCCc2ccccc21)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is JPHFAZNKPYMSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c29-23(16-10-11-19-20(13-16)32-14-31-19)27-25-26-22-17(7-3-9-21(22)33-25)24(30)28-12-4-6-15-5-1-2-8-18(15)28/h1-2,5,8,10-11,13,17H,3-4,6-7,9,12,14H2,(H,26,27,29).
What are the key properties of N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 16945907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).