5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;hydrochloride

C18H17BrClF2N3O2S2 — CID 44933600

IUPAC5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;hydrochloride
SMILESCl.O=C(c1ccc(Br)s1)N(CCN1CCOCC1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C18H16BrF2N3O2S2.ClH/c19-15-2-1-13(27-15)17(25)24(4-3-23-5-7-26-8-6-23)18-22-16-12(21)9-11(20)10-14(16)28-18;/h1-2,9-10H,3-8H2;1H
InChIKeySCIPSEPTMLOPMA-UHFFFAOYSA-N
MW524.84 g/mol
LogP4.80
Rot. Bonds5

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

5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;hydrochloride (PubChem CID 44933600) has the molecular formula C18H17BrClF2N3O2S2 and a molecular weight of 524.84 g/mol. Its IUPAC name is 5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;hydrochloride
PubChem CID44933600
Molecular FormulaC18H17BrClF2N3O2S2
Molecular Weight524.84 g/mol
Exact Mass522.96
IUPAC Name5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;hydrochloride
SMILESCl.O=C(c1ccc(Br)s1)N(CCN1CCOCC1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C18H16BrF2N3O2S2.ClH/c19-15-2-1-13(27-15)17(25)24(4-3-23-5-7-26-8-6-23)18-22-16-12(21)9-11(20)10-14(16)28-18;/h1-2,9-10H,3-8H2;1H
InChIKeySCIPSEPTMLOPMA-UHFFFAOYSA-N
XLogP4.80
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.84
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;hydrochloride
CID 18583127
5-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 44927327
5-bromo-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 29138649
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-2-carboxamide;hydrochloride
CID 18583351
5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide;hydrochloride
CID 44932586
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 29138247
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3,5-dimethoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 29138221
5-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;hydrochloride
CID 18583236
5-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 18583130
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
CID 44900415
2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935945
(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride
CID 44933594

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;hydrochloride?
The IUPAC name of 5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;hydrochloride (CID 44933600) is 5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for 5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;hydrochloride?
The canonical SMILES for 5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;hydrochloride is Cl.O=C(c1ccc(Br)s1)N(CCN1CCOCC1)c1nc2c(F)cc(F)cc2s1.
What is the InChIKey of 5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;hydrochloride?
The InChIKey is SCIPSEPTMLOPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF2N3O2S2.ClH/c19-15-2-1-13(27-15)17(25)24(4-3-23-5-7-26-8-6-23)18-22-16-12(21)9-11(20)10-14(16)28-18;/h1-2,9-10H,3-8H2;1H.
What are the key properties of 5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;hydrochloride?
5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;hydrochloride has a molecular weight of 524.84 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 44933600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).