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

C22H25ClN3O2S+ — CID 41109334

IUPACN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
SMILESCc1c(Cl)ccc2sc(N(CCC[NH+]3CCOCC3)C(=O)c3ccccc3)nc12
InChIInChI=1S/C22H24ClN3O2S/c1-16-18(23)8-9-19-20(16)24-22(29-19)26(21(27)17-6-3-2-4-7-17)11-5-10-25-12-14-28-15-13-25/h2-4,6-9H,5,10-15H2,1H3/p+1
InChIKeyXAFFDSSDFFFVBX-UHFFFAOYSA-O
MW430.98 g/mol
LogP3.21
Rot. Bonds6

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

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide (PubChem CID 41109334) has the molecular formula C22H25ClN3O2S+ and a molecular weight of 430.98 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide.

Molecular Properties

Compound NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
PubChem CID41109334
Molecular FormulaC22H25ClN3O2S+
Molecular Weight430.98 g/mol
Exact Mass430.14
IUPAC NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
SMILESCc1c(Cl)ccc2sc(N(CCC[NH+]3CCOCC3)C(=O)c3ccccc3)nc12
InChIInChI=1S/C22H24ClN3O2S/c1-16-18(23)8-9-19-20(16)24-22(29-19)26(21(27)17-6-3-2-4-7-17)11-5-10-25-12-14-28-15-13-25/h2-4,6-9H,5,10-15H2,1H3/p+1
InChIKeyXAFFDSSDFFFVBX-UHFFFAOYSA-O
XLogP3.21
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44936960
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
CID 7615555
4-cyano-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
CID 7615533
4-tert-butyl-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999805
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29073717
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44936971
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44937094
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 29138709
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 29073622
N-(1,3-benzothiazol-2-yl)-4-ethoxy-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
CID 7615505
2,4-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
CID 8670703

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)benzamide?
The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide (CID 41109334) is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide.
What is the SMILES notation for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide?
The canonical SMILES for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide is Cc1c(Cl)ccc2sc(N(CCC[NH+]3CCOCC3)C(=O)c3ccccc3)nc12.
What is the InChIKey of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide?
The InChIKey is XAFFDSSDFFFVBX-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24ClN3O2S/c1-16-18(23)8-9-19-20(16)24-22(29-19)26(21(27)17-6-3-2-4-7-17)11-5-10-25-12-14-28-15-13-25/h2-4,6-9H,5,10-15H2,1H3/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)benzamide?
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide has a molecular weight of 430.98 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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)benzamide is sourced from PubChem (CID 41109334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).