N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide;hydrochloride

C21H26ClN3O2S2 — CID 18581843

IUPACN-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide;hydrochloride
SMILESCc1cc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3cccs3)nc2c1.Cl
InChIInChI=1S/C21H25N3O2S2.ClH/c1-15-13-16(2)19-17(14-15)22-21(28-19)24(20(25)18-5-3-12-27-18)7-4-6-23-8-10-26-11-9-23;/h3,5,12-14H,4,6-11H2,1-2H3;1H
InChIKeyJMHSOJRNQWJEJO-UHFFFAOYSA-N
MW452.05 g/mol
LogP4.77
Rot. Bonds6

About N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide;hydrochloride

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide;hydrochloride (PubChem CID 18581843) has the molecular formula C21H26ClN3O2S2 and a molecular weight of 452.05 g/mol. Its IUPAC name is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide;hydrochloride
PubChem CID18581843
Molecular FormulaC21H26ClN3O2S2
Molecular Weight452.05 g/mol
Exact Mass451.12
IUPAC NameN-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide;hydrochloride
SMILESCc1cc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3cccs3)nc2c1.Cl
InChIInChI=1S/C21H25N3O2S2.ClH/c1-15-13-16(2)19-17(14-15)22-21(28-19)24(20(25)18-5-3-12-27-18)7-4-6-23-8-10-26-11-9-23;/h3,5,12-14H,4,6-11H2,1-2H3;1H
InChIKeyJMHSOJRNQWJEJO-UHFFFAOYSA-N
XLogP4.77
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.05
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide;hydrochloride with MolForge

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Related Compounds

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzofuran-2-carboxamide
CID 30715249
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-methyl-N-(3-morpholin-4-ylpropyl)thiadiazole-5-carboxamide;hydrochloride
CID 71779426
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-(2-morpholin-4-ylethyl)benzamide
CID 8698521
2-(4-chlorophenyl)sulfanyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 29072210
5-ethyl-2-[3-morpholin-4-ylpropyl(thiophene-2-carbonyl)amino]-1,3-thiazole-4-carboxylic acid
CID 71111198
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 18583398
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
CID 44937800
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44936114
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138333
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 25319690
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1H-indole-3-carboxamide
CID 43998230
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 29151663

Frequently Asked Questions

What is the IUPAC name of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide;hydrochloride?
The IUPAC name of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide;hydrochloride (CID 18581843) is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide;hydrochloride?
The canonical SMILES for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide;hydrochloride is Cc1cc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3cccs3)nc2c1.Cl.
What is the InChIKey of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide;hydrochloride?
The InChIKey is JMHSOJRNQWJEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S2.ClH/c1-15-13-16(2)19-17(14-15)22-21(28-19)24(20(25)18-5-3-12-27-18)7-4-6-23-8-10-26-11-9-23;/h3,5,12-14H,4,6-11H2,1-2H3;1H.
What are the key properties of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide;hydrochloride?
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide;hydrochloride has a molecular weight of 452.05 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 18581843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).