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

C20H22BrCl2N3O2S2 — CID 44932586

IUPAC5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide;hydrochloride
SMILESCc1cc(Cl)cc2sc(N(CCCN3CCOCC3)C(=O)c3ccc(Br)s3)nc12.Cl
InChIInChI=1S/C20H21BrClN3O2S2.ClH/c1-13-11-14(22)12-16-18(13)23-20(29-16)25(19(26)15-3-4-17(21)28-15)6-2-5-24-7-9-27-10-8-24;/h3-4,11-12H,2,5-10H2,1H3;1H
InChIKeyAVZQBPQXHRTRDP-UHFFFAOYSA-N
MW551.36 g/mol
LogP5.87
Rot. Bonds6

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

5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide;hydrochloride (PubChem CID 44932586) has the molecular formula C20H22BrCl2N3O2S2 and a molecular weight of 551.36 g/mol. Its IUPAC name is 5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide;hydrochloride
PubChem CID44932586
Molecular FormulaC20H22BrCl2N3O2S2
Molecular Weight551.36 g/mol
Exact Mass548.97
IUPAC Name5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide;hydrochloride
SMILESCc1cc(Cl)cc2sc(N(CCCN3CCOCC3)C(=O)c3ccc(Br)s3)nc12.Cl
InChIInChI=1S/C20H21BrClN3O2S2.ClH/c1-13-11-14(22)12-16-18(13)23-20(29-16)25(19(26)15-3-4-17(21)28-15)6-2-5-24-7-9-27-10-8-24;/h3-4,11-12H,2,5-10H2,1H3;1H
InChIKeyAVZQBPQXHRTRDP-UHFFFAOYSA-N
XLogP5.87
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.36
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44932557
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44932636
5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide
CID 25318982
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 43965704
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 29159803
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3,4-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 29159762
5-bromo-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 29138649
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29159895
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide;hydrochloride
CID 44932559
5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;hydrochloride
CID 44933600
3-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29159393
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 29159881

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide;hydrochloride?
The IUPAC name of 5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide;hydrochloride (CID 44932586) is 5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for 5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide;hydrochloride?
The canonical SMILES for 5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide;hydrochloride is Cc1cc(Cl)cc2sc(N(CCCN3CCOCC3)C(=O)c3ccc(Br)s3)nc12.Cl.
What is the InChIKey of 5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide;hydrochloride?
The InChIKey is AVZQBPQXHRTRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClN3O2S2.ClH/c1-13-11-14(22)12-16-18(13)23-20(29-16)25(19(26)15-3-4-17(21)28-15)6-2-5-24-7-9-27-10-8-24;/h3-4,11-12H,2,5-10H2,1H3;1H.
What are the key properties of 5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide;hydrochloride?
5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide;hydrochloride has a molecular weight of 551.36 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 44932586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).