N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide;hydrochloride

C23H27Cl2N3O2S2 — CID 44937073

IUPACN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide;hydrochloride
SMILESCc1c(Cl)ccc2sc(N(CCCN3CCOCC3)C(=O)CSc3ccccc3)nc12.Cl
InChIInChI=1S/C23H26ClN3O2S2.ClH/c1-17-19(24)8-9-20-22(17)25-23(31-20)27(11-5-10-26-12-14-29-15-13-26)21(28)16-30-18-6-3-2-4-7-18;/h2-4,6-9H,5,10-16H2,1H3;1H
InChIKeyBBTYWHZKDKJRLO-UHFFFAOYSA-N
MW512.53 g/mol
LogP5.53
Rot. Bonds8

About N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide;hydrochloride

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide;hydrochloride (PubChem CID 44937073) has the molecular formula C23H27Cl2N3O2S2 and a molecular weight of 512.53 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide;hydrochloride.

Molecular Properties

Compound NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide;hydrochloride
PubChem CID44937073
Molecular FormulaC23H27Cl2N3O2S2
Molecular Weight512.53 g/mol
Exact Mass511.09
IUPAC NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide;hydrochloride
SMILESCc1c(Cl)ccc2sc(N(CCCN3CCOCC3)C(=O)CSc3ccccc3)nc12.Cl
InChIInChI=1S/C23H26ClN3O2S2.ClH/c1-17-19(24)8-9-20-22(17)25-23(31-20)27(11-5-10-26-12-14-29-15-13-26)21(28)16-30-18-6-3-2-4-7-18;/h2-4,6-9H,5,10-16H2,1H3;1H
InChIKeyBBTYWHZKDKJRLO-UHFFFAOYSA-N
XLogP5.53
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44937074
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide
CID 29073460
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide
CID 29069650
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44936960
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)-2-(2,5-dioxopyrrolidin-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 29073631
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 29159881
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44936971
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylsulfanylacetamide
CID 29138386
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide
CID 29073122
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-ethoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 29073622

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide;hydrochloride?
The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide;hydrochloride (CID 44937073) is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide;hydrochloride.
What is the SMILES notation for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide;hydrochloride?
The canonical SMILES for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide;hydrochloride is Cc1c(Cl)ccc2sc(N(CCCN3CCOCC3)C(=O)CSc3ccccc3)nc12.Cl.
What is the InChIKey of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide;hydrochloride?
The InChIKey is BBTYWHZKDKJRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2S2.ClH/c1-17-19(24)8-9-20-22(17)25-23(31-20)27(11-5-10-26-12-14-29-15-13-26)21(28)16-30-18-6-3-2-4-7-18;/h2-4,6-9H,5,10-16H2,1H3;1H.
What are the key properties of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide;hydrochloride?
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide;hydrochloride has a molecular weight of 512.53 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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-ylpropyl)-2-phenylsulfanylacetamide;hydrochloride is sourced from PubChem (CID 44937073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).