N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide

C20H23ClN3O3S+ — CID 7615725

IUPACN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide
SMILESCc1ccc(Cl)c2sc(N(CCC[NH+]3CCOCC3)C(=O)c3ccco3)nc12
InChIInChI=1S/C20H22ClN3O3S/c1-14-5-6-15(21)18-17(14)22-20(28-18)24(19(25)16-4-2-11-27-16)8-3-7-23-9-12-26-13-10-23/h2,4-6,11H,3,7-10,12-13H2,1H3/p+1
InChIKeyGWDVSBDIOGMOIU-UHFFFAOYSA-O
MW420.94 g/mol
LogP2.80
Rot. Bonds6

About N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide (PubChem CID 7615725) has the molecular formula C20H23ClN3O3S+ and a molecular weight of 420.94 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide
PubChem CID7615725
Molecular FormulaC20H23ClN3O3S+
Molecular Weight420.94 g/mol
Exact Mass420.11
IUPAC NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide
SMILESCc1ccc(Cl)c2sc(N(CCC[NH+]3CCOCC3)C(=O)c3ccco3)nc12
InChIInChI=1S/C20H22ClN3O3S/c1-14-5-6-15(21)18-17(14)22-20(28-18)24(19(25)16-4-2-11-27-16)8-3-7-23-9-12-26-13-10-23/h2,4-6,11H,3,7-10,12-13H2,1H3/p+1
InChIKeyGWDVSBDIOGMOIU-UHFFFAOYSA-O
XLogP2.80
TPSA60.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide
CID 7615737
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)furan-2-carboxamide;hydrochloride
CID 18583463
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
CID 41109334
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide;hydrochloride
CID 18589956
2,4-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
CID 8670703
4-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 30711514
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-7-methoxy-N-(3-morpholin-4-ylpropyl)-1-benzofuran-2-carboxamide
CID 29195204
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3,5-dimethyl-N-(2-morpholin-4-ylethyl)benzamide
CID 43997461
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)naphthalene-2-carboxamide
CID 30711551
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]furan-2-carboxamide;hydrochloride
CID 16808818
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 30711431
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide
CID 29073169

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide?
The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide (CID 7615725) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide.
What is the SMILES notation for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide?
The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide is Cc1ccc(Cl)c2sc(N(CCC[NH+]3CCOCC3)C(=O)c3ccco3)nc12.
What is the InChIKey of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide?
The InChIKey is GWDVSBDIOGMOIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22ClN3O3S/c1-14-5-6-15(21)18-17(14)22-20(28-18)24(19(25)16-4-2-11-27-16)8-3-7-23-9-12-26-13-10-23/h2,4-6,11H,3,7-10,12-13H2,1H3/p+1.
What are the key properties of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide?
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide has a molecular weight of 420.94 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide is sourced from PubChem (CID 7615725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).