N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide;hydrochloride

C20H21ClN4O2S — CID 18589956

IUPACN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide;hydrochloride
SMILESCc1ccc(C)c2sc(N(CCCn3ccnc3)C(=O)c3ccco3)nc12.Cl
InChIInChI=1S/C20H20N4O2S.ClH/c1-14-6-7-15(2)18-17(14)22-20(27-18)24(19(25)16-5-3-12-26-16)10-4-9-23-11-8-21-13-23;/h3,5-8,11-13H,4,9-10H2,1-2H3;1H
InChIKeyYHRMLUJRBQXQIE-UHFFFAOYSA-N
MW416.93 g/mol
LogP4.86
Rot. Bonds6

About N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide;hydrochloride

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide;hydrochloride (PubChem CID 18589956) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide;hydrochloride
PubChem CID18589956
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide;hydrochloride
SMILESCc1ccc(C)c2sc(N(CCCn3ccnc3)C(=O)c3ccco3)nc12.Cl
InChIInChI=1S/C20H20N4O2S.ClH/c1-14-6-7-15(2)18-17(14)22-20(27-18)24(19(25)16-5-3-12-26-16)10-4-9-23-11-8-21-13-23;/h3,5-8,11-13H,4,9-10H2,1-2H3;1H
InChIKeyYHRMLUJRBQXQIE-UHFFFAOYSA-N
XLogP4.86
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide;hydrochloride
CID 16824180
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide
CID 16824185
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-phenoxyacetamide
CID 16824241
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-(4-phenylphenyl)acetamide;hydrochloride
CID 121055319
N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide;hydrochloride
CID 44908599
N-(3-imidazol-1-ylpropyl)-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44908562
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)furan-2-carboxamide;hydrochloride
CID 18583463
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride
CID 44909798
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-phenylacetamide;hydrochloride
CID 18589940
3-fluoro-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 18589825
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide
CID 7615725
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride
CID 44909844

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide;hydrochloride?
The IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide;hydrochloride (CID 18589956) is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide;hydrochloride?
The canonical SMILES for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide;hydrochloride is Cc1ccc(C)c2sc(N(CCCn3ccnc3)C(=O)c3ccco3)nc12.Cl.
What is the InChIKey of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide;hydrochloride?
The InChIKey is YHRMLUJRBQXQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S.ClH/c1-14-6-7-15(2)18-17(14)22-20(27-18)24(19(25)16-5-3-12-26-16)10-4-9-23-11-8-21-13-23;/h3,5-8,11-13H,4,9-10H2,1-2H3;1H.
What are the key properties of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide;hydrochloride?
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide;hydrochloride has a molecular weight of 416.93 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide;hydrochloride is sourced from PubChem (CID 18589956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).