N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide

C22H24ClN3O2S2 — CID 29069650

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)N(CCCN1CCOCC1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C22H24ClN3O2S2/c23-18-8-4-9-19-21(18)24-22(30-19)26(11-5-10-25-12-14-28-15-13-25)20(27)16-29-17-6-2-1-3-7-17/h1-4,6-9H,5,10-16H2
InChIKeyPLQZJOCDXWSXET-UHFFFAOYSA-N
MW462.04 g/mol
LogP4.80
Rot. Bonds8

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

N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide (PubChem CID 29069650) has the molecular formula C22H24ClN3O2S2 and a molecular weight of 462.04 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide
PubChem CID29069650
Molecular FormulaC22H24ClN3O2S2
Molecular Weight462.04 g/mol
Exact Mass461.10
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)N(CCCN1CCOCC1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C22H24ClN3O2S2/c23-18-8-4-9-19-21(18)24-22(30-19)26(11-5-10-25-12-14-28-15-13-25)20(27)16-29-17-6-2-1-3-7-17/h1-4,6-9H,5,10-16H2
InChIKeyPLQZJOCDXWSXET-UHFFFAOYSA-N
XLogP4.80
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.04
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide;hydrochloride
CID 44937073
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)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
CID 44937888
2-(benzenesulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 43998713
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylsulfanylacetamide
CID 7622294
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44899617
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylsulfanylacetamide
CID 29138386
2-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29069473
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-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44934742
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 29159881
4-tert-butyl-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998694

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide (CID 29069650) is N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide is O=C(CSc1ccccc1)N(CCCN1CCOCC1)c1nc2c(Cl)cccc2s1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide?
The InChIKey is PLQZJOCDXWSXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2S2/c23-18-8-4-9-19-21(18)24-22(30-19)26(11-5-10-25-12-14-28-15-13-25)20(27)16-29-17-6-2-1-3-7-17/h1-4,6-9H,5,10-16H2.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide?
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide has a molecular weight of 462.04 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide is sourced from PubChem (CID 29069650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).