N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride

C24H29Cl2N3O4S2 — CID 44932384

IUPACN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
SMILESCOc1ccc(SCC(=O)N(CCCN2CCOCC2)c2nc3c(OC)ccc(Cl)c3s2)cc1.Cl
InChIInChI=1S/C24H28ClN3O4S2.ClH/c1-30-17-4-6-18(7-5-17)33-16-21(29)28(11-3-10-27-12-14-32-15-13-27)24-26-22-20(31-2)9-8-19(25)23(22)34-24;/h4-9H,3,10-16H2,1-2H3;1H
InChIKeyIOYUYSOZEAODDN-UHFFFAOYSA-N
MW558.55 g/mol
LogP5.24
Rot. Bonds10

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride (PubChem CID 44932384) has the molecular formula C24H29Cl2N3O4S2 and a molecular weight of 558.55 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
PubChem CID44932384
Molecular FormulaC24H29Cl2N3O4S2
Molecular Weight558.55 g/mol
Exact Mass557.10
IUPAC NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
SMILESCOc1ccc(SCC(=O)N(CCCN2CCOCC2)c2nc3c(OC)ccc(Cl)c3s2)cc1.Cl
InChIInChI=1S/C24H28ClN3O4S2.ClH/c1-30-17-4-6-18(7-5-17)33-16-21(29)28(11-3-10-27-12-14-32-15-13-27)24-26-22-20(31-2)9-8-19(25)23(22)34-24;/h4-9H,3,10-16H2,1-2H3;1H
InChIKeyIOYUYSOZEAODDN-UHFFFAOYSA-N
XLogP5.24
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.55
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide
CID 43965527
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44932383
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
CID 44937706
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride
CID 44937408
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide
CID 29073122
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 29138511
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)butanamide
CID 43963021
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
CID 44932379
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44937308
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-N-(2-morpholin-4-ylethyl)acetamide
CID 43997633
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 121046784
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
CID 44991482

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride?
The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride (CID 44932384) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride.
What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride?
The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride is COc1ccc(SCC(=O)N(CCCN2CCOCC2)c2nc3c(OC)ccc(Cl)c3s2)cc1.Cl.
What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride?
The InChIKey is IOYUYSOZEAODDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O4S2.ClH/c1-30-17-4-6-18(7-5-17)33-16-21(29)28(11-3-10-27-12-14-32-15-13-27)24-26-22-20(31-2)9-8-19(25)23(22)34-24;/h4-9H,3,10-16H2,1-2H3;1H.
What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride?
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride has a molecular weight of 558.55 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride is sourced from PubChem (CID 44932384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).