N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C24H26ClN3O4S — CID 18581902

IUPACN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc(Cl)c2sc(N(CCCN3CCOCC3)C(=O)C3COc4ccccc4O3)nc12
InChIInChI=1S/C24H26ClN3O4S/c1-16-7-8-17(25)22-21(16)26-24(33-22)28(10-4-9-27-11-13-30-14-12-27)23(29)20-15-31-18-5-2-3-6-19(18)32-20/h2-3,5-8,20H,4,9-15H2,1H3
InChIKeyYXVFSBCWLOGRTD-UHFFFAOYSA-N
MW488.01 g/mol
LogP4.15
Rot. Bonds6

About N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 18581902) has the molecular formula C24H26ClN3O4S and a molecular weight of 488.01 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID18581902
Molecular FormulaC24H26ClN3O4S
Molecular Weight488.01 g/mol
Exact Mass487.13
IUPAC NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc(Cl)c2sc(N(CCCN3CCOCC3)C(=O)C3COc4ccccc4O3)nc12
InChIInChI=1S/C24H26ClN3O4S/c1-16-7-8-17(25)22-21(16)26-24(33-22)28(10-4-9-27-11-13-30-14-12-27)23(29)20-15-31-18-5-2-3-6-19(18)32-20/h2-3,5-8,20H,4,9-15H2,1H3
InChIKeyYXVFSBCWLOGRTD-UHFFFAOYSA-N
XLogP4.15
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.01
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 44827529
(3S)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30773364
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18583422
(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30773463
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43997044
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide
CID 29073197
(3S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30773522
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43998789
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide
CID 29073169
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3,5-dimethyl-N-(2-morpholin-4-ylethyl)benzamide
CID 43997461
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 30715485
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 29138613

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 18581902) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1ccc(Cl)c2sc(N(CCCN3CCOCC3)C(=O)C3COc4ccccc4O3)nc12.
What is the InChIKey of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is YXVFSBCWLOGRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O4S/c1-16-7-8-17(25)22-21(16)26-24(33-22)28(10-4-9-27-11-13-30-14-12-27)23(29)20-15-31-18-5-2-3-6-19(18)32-20/h2-3,5-8,20H,4,9-15H2,1H3.
What are the key properties of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 488.01 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 18581902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).