N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide

C20H23ClN3O3S+ — CID 7615737

IUPACN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide
SMILESCc1c(Cl)ccc2sc(N(CCC[NH+]3CCOCC3)C(=O)c3ccco3)nc12
InChIInChI=1S/C20H22ClN3O3S/c1-14-15(21)5-6-17-18(14)22-20(28-17)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
InChIKeyMXBWEZCNRRCOTL-UHFFFAOYSA-O
MW420.94 g/mol
LogP2.80
Rot. Bonds6

About N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide (PubChem CID 7615737) has the molecular formula C20H23ClN3O3S+ and a molecular weight of 420.94 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide
PubChem CID7615737
Molecular FormulaC20H23ClN3O3S+
Molecular Weight420.94 g/mol
Exact Mass420.11
IUPAC NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide
SMILESCc1c(Cl)ccc2sc(N(CCC[NH+]3CCOCC3)C(=O)c3ccco3)nc12
InChIInChI=1S/C20H22ClN3O3S/c1-14-15(21)5-6-17-18(14)22-20(28-17)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
InChIKeyMXBWEZCNRRCOTL-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)benzamide
CID 41109334
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide
CID 7615725
N-benzyl-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 7615851
3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(furan-2-carbonyl)amino]propyl-dimethylazanium
CID 7208930
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]furan-2-carboxamide;hydrochloride
CID 16808818
2,4-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
CID 8670703
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44936960
4-cyano-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
CID 7615533
5-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)furan-2-carboxamide
CID 43997358
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
CID 7615555
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)-3-methyl-N-(2-morpholin-4-ylethyl)-1,2-oxazole-5-carboxamide;hydrochloride
CID 71779925

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide?
The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide (CID 7615737) is N-(5-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-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide?
The canonical SMILES for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide is Cc1c(Cl)ccc2sc(N(CCC[NH+]3CCOCC3)C(=O)c3ccco3)nc12.
What is the InChIKey of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide?
The InChIKey is MXBWEZCNRRCOTL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22ClN3O3S/c1-14-15(21)5-6-17-18(14)22-20(28-17)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-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide?
N-(5-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-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide is sourced from PubChem (CID 7615737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).