N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide;hydrochloride

C23H26ClN3O4S — CID 44917623

IUPACN-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide;hydrochloride
SMILESCc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3ccc4c(c3)OCO4)sc2c1.Cl
InChIInChI=1S/C23H25N3O4S.ClH/c1-16-3-5-18-21(13-16)31-23(24-18)26(8-2-7-25-9-11-28-12-10-25)22(27)17-4-6-19-20(14-17)30-15-29-19;/h3-6,13-14H,2,7-12,15H2,1H3;1H
InChIKeyMKNUNMBABZYSFL-UHFFFAOYSA-N
MW476.00 g/mol
LogP4.12
Rot. Bonds6

About N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide;hydrochloride

N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide;hydrochloride (PubChem CID 44917623) has the molecular formula C23H26ClN3O4S and a molecular weight of 476.00 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide;hydrochloride
PubChem CID44917623
Molecular FormulaC23H26ClN3O4S
Molecular Weight476.00 g/mol
Exact Mass475.13
IUPAC NameN-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide;hydrochloride
SMILESCc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3ccc4c(c3)OCO4)sc2c1.Cl
InChIInChI=1S/C23H25N3O4S.ClH/c1-16-3-5-18-21(13-16)31-23(24-18)26(8-2-7-25-9-11-28-12-10-25)22(27)17-4-6-19-20(14-17)30-15-29-19;/h3-6,13-14H,2,7-12,15H2,1H3;1H
InChIKeyMKNUNMBABZYSFL-UHFFFAOYSA-N
XLogP4.12
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.00
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18581801
5-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide;hydrochloride
CID 44935056
5-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide
CID 29070280
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 44935045
4-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998831
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-morpholin-4-ylsulfonylbenzamide
CID 43998812
3,4,5-trimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 18581736
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44899683
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-1-carboxamide;hydrochloride
CID 44935094
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-naphthalen-1-ylacetamide;hydrochloride
CID 44935099
2-(4-fluorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 29070481
2-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29070229

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide;hydrochloride?
The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide;hydrochloride (CID 44917623) is N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide;hydrochloride?
The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide;hydrochloride is Cc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3ccc4c(c3)OCO4)sc2c1.Cl.
What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide;hydrochloride?
The InChIKey is MKNUNMBABZYSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S.ClH/c1-16-3-5-18-21(13-16)31-23(24-18)26(8-2-7-25-9-11-28-12-10-25)22(27)17-4-6-19-20(14-17)30-15-29-19;/h3-6,13-14H,2,7-12,15H2,1H3;1H.
What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide;hydrochloride?
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide;hydrochloride has a molecular weight of 476.00 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide;hydrochloride is sourced from PubChem (CID 44917623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).