2,5-dichloro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride

C23H26Cl3N3O3S — CID 44936605

IUPAC2,5-dichloro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
SMILESCOc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3cc(Cl)ccc3Cl)nc12.Cl
InChIInChI=1S/C23H25Cl2N3O3S.ClH/c1-15-4-7-19(30-2)20-21(15)32-23(26-20)28(9-3-8-27-10-12-31-13-11-27)22(29)17-14-16(24)5-6-18(17)25;/h4-7,14H,3,8-13H2,1-2H3;1H
InChIKeyLBHFYJQDLNVURM-UHFFFAOYSA-N
MW530.91 g/mol
LogP5.71
Rot. Bonds7

About 2,5-dichloro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride

2,5-dichloro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (PubChem CID 44936605) has the molecular formula C23H26Cl3N3O3S and a molecular weight of 530.91 g/mol. Its IUPAC name is 2,5-dichloro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.

Molecular Properties

Compound Name2,5-dichloro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
PubChem CID44936605
Molecular FormulaC23H26Cl3N3O3S
Molecular Weight530.91 g/mol
Exact Mass529.08
IUPAC Name2,5-dichloro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
SMILESCOc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3cc(Cl)ccc3Cl)nc12.Cl
InChIInChI=1S/C23H25Cl2N3O3S.ClH/c1-15-4-7-19(30-2)20-21(15)32-23(26-20)28(9-3-8-27-10-12-31-13-11-27)22(29)17-14-16(24)5-6-18(17)25;/h4-7,14H,3,8-13H2,1-2H3;1H
InChIKeyLBHFYJQDLNVURM-UHFFFAOYSA-N
XLogP5.71
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.91
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29072973
2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41344580
3-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 18581881
4-cyano-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 18581885
3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999599
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-methoxy-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide
CID 43999535
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 44936593
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-methyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44899786
5-chloro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 18583436
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenoxybenzamide
CID 43999597
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-methyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44899787
2,5-dichloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071851

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The IUPAC name of 2,5-dichloro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (CID 44936605) is 2,5-dichloro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.
What is the SMILES notation for 2,5-dichloro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The canonical SMILES for 2,5-dichloro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride is COc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3cc(Cl)ccc3Cl)nc12.Cl.
What is the InChIKey of 2,5-dichloro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The InChIKey is LBHFYJQDLNVURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O3S.ClH/c1-15-4-7-19(30-2)20-21(15)32-23(26-20)28(9-3-8-27-10-12-31-13-11-27)22(29)17-14-16(24)5-6-18(17)25;/h4-7,14H,3,8-13H2,1-2H3;1H.
What are the key properties of 2,5-dichloro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
2,5-dichloro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride has a molecular weight of 530.91 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride is sourced from PubChem (CID 44936605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).