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

C24H28Cl3N3O2S2 — CID 44937888

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
SMILESCl.O=C(CCCSc1ccc(Cl)cc1)N(CCCN1CCOCC1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C24H27Cl2N3O2S2.ClH/c25-18-7-9-19(10-8-18)32-17-2-6-22(30)29(12-3-11-28-13-15-31-16-14-28)24-27-23-20(26)4-1-5-21(23)33-24;/h1,4-5,7-10H,2-3,6,11-17H2;1H
InChIKeyHMPUCDNNVQAJJA-UHFFFAOYSA-N
MW561.00 g/mol
LogP6.65
Rot. Bonds10

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

N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride (PubChem CID 44937888) has the molecular formula C24H28Cl3N3O2S2 and a molecular weight of 561.00 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
PubChem CID44937888
Molecular FormulaC24H28Cl3N3O2S2
Molecular Weight561.00 g/mol
Exact Mass559.07
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
SMILESCl.O=C(CCCSc1ccc(Cl)cc1)N(CCCN1CCOCC1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C24H27Cl2N3O2S2.ClH/c25-18-7-9-19(10-8-18)32-17-2-6-22(30)29(12-3-11-28-13-15-31-16-14-28)24-27-23-20(26)4-1-5-21(23)33-24;/h1,4-5,7-10H,2-3,6,11-17H2;1H
InChIKeyHMPUCDNNVQAJJA-UHFFFAOYSA-N
XLogP6.65
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.00
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide
CID 29151512
N-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride
CID 44934265
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide
CID 29069650
N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride
CID 44934893
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide
CID 43965527
N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 29069127
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride
CID 44932666
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride
CID 44929447
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 29069388
4-(4-methylphenyl)sulfanyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride
CID 44947157
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44899617
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
CID 44937706

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride (CID 44937888) is N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride is Cl.O=C(CCCSc1ccc(Cl)cc1)N(CCCN1CCOCC1)c1nc2c(Cl)cccc2s1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride?
The InChIKey is HMPUCDNNVQAJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O2S2.ClH/c25-18-7-9-19(10-8-18)32-17-2-6-22(30)29(12-3-11-28-13-15-31-16-14-28)24-27-23-20(26)4-1-5-21(23)33-24;/h1,4-5,7-10H,2-3,6,11-17H2;1H.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride?
N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride has a molecular weight of 561.00 g/mol, XLogP of 6.65, 10 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)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride is sourced from PubChem (CID 44937888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).