N-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride

C23H27Cl2N3O2S2 — CID 44934265

IUPACN-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride
SMILESCl.O=C(CCSc1ccc(Cl)cc1)N(CCCN1CCOCC1)c1nc2ccccc2s1
InChIInChI=1S/C23H26ClN3O2S2.ClH/c24-18-6-8-19(9-7-18)30-17-10-22(28)27(12-3-11-26-13-15-29-16-14-26)23-25-20-4-1-2-5-21(20)31-23;/h1-2,4-9H,3,10-17H2;1H
InChIKeyNCGFTOGSKYAUBY-UHFFFAOYSA-N
MW512.53 g/mol
LogP5.61
Rot. Bonds9

About N-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride

N-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride (PubChem CID 44934265) has the molecular formula C23H27Cl2N3O2S2 and a molecular weight of 512.53 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride
PubChem CID44934265
Molecular FormulaC23H27Cl2N3O2S2
Molecular Weight512.53 g/mol
Exact Mass511.09
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride
SMILESCl.O=C(CCSc1ccc(Cl)cc1)N(CCCN1CCOCC1)c1nc2ccccc2s1
InChIInChI=1S/C23H26ClN3O2S2.ClH/c24-18-6-8-19(9-7-18)30-17-10-22(28)27(12-3-11-26-13-15-29-16-14-26)23-25-20-4-1-2-5-21(20)31-23;/h1-2,4-9H,3,10-17H2;1H
InChIKeyNCGFTOGSKYAUBY-UHFFFAOYSA-N
XLogP5.61
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
CID 44937888
4-(4-chlorophenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide
CID 29151512
N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride
CID 44934893
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride
CID 44932666
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-phenylsulfanylpropanamide
CID 29070129
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylsulfanylacetamide
CID 7622294
N-(1,3-benzothiazol-2-yl)-2-(5-chlorothiophen-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 30515858
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 29071395
N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 29069127
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylsulfanylpropanamide
CID 29278429
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide
CID 29069650
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
CID 44937599

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride (CID 44934265) is N-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride is Cl.O=C(CCSc1ccc(Cl)cc1)N(CCCN1CCOCC1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride?
The InChIKey is NCGFTOGSKYAUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2S2.ClH/c24-18-6-8-19(9-7-18)30-17-10-22(28)27(12-3-11-26-13-15-29-16-14-26)23-25-20-4-1-2-5-21(20)31-23;/h1-2,4-9H,3,10-17H2;1H.
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride?
N-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride has a molecular weight of 512.53 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride is sourced from PubChem (CID 44934265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).