N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide

C26H33N3O2S2 — CID 29069127

IUPACN-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide
SMILESCCc1cccc2sc(N(CCCN3CCOCC3)C(=O)CCSc3ccc(C)cc3)nc12
InChIInChI=1S/C26H33N3O2S2/c1-3-21-6-4-7-23-25(21)27-26(33-23)29(14-5-13-28-15-17-31-18-16-28)24(30)12-19-32-22-10-8-20(2)9-11-22/h4,6-11H,3,5,12-19H2,1-2H3
InChIKeyATAAPTNVRLEWBD-UHFFFAOYSA-N
MW483.70 g/mol
LogP5.40
Rot. Bonds10

About N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide

N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide (PubChem CID 29069127) has the molecular formula C26H33N3O2S2 and a molecular weight of 483.70 g/mol. Its IUPAC name is N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide.

Molecular Properties

Compound NameN-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide
PubChem CID29069127
Molecular FormulaC26H33N3O2S2
Molecular Weight483.70 g/mol
Exact Mass483.20
IUPAC NameN-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide
SMILESCCc1cccc2sc(N(CCCN3CCOCC3)C(=O)CCSc3ccc(C)cc3)nc12
InChIInChI=1S/C26H33N3O2S2/c1-3-21-6-4-7-23-25(21)27-26(33-23)29(14-5-13-28-15-17-31-18-16-28)24(30)12-19-32-22-10-8-20(2)9-11-22/h4,6-11H,3,5,12-19H2,1-2H3
InChIKeyATAAPTNVRLEWBD-UHFFFAOYSA-N
XLogP5.40
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.70
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 29069388
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride
CID 44932666
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-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44931756
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide
CID 29069060
N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
CID 44937888
4-(4-methylphenyl)sulfanyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride
CID 44947157
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 29151665
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-thiophen-2-ylacetamide
CID 30515963
2-(1,3-dioxoisoindol-2-yl)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 29069005
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide
CID 7615538

Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide?
The IUPAC name of N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide (CID 29069127) is N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide.
What is the SMILES notation for N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide?
The canonical SMILES for N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide is CCc1cccc2sc(N(CCCN3CCOCC3)C(=O)CCSc3ccc(C)cc3)nc12.
What is the InChIKey of N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide?
The InChIKey is ATAAPTNVRLEWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2S2/c1-3-21-6-4-7-23-25(21)27-26(33-23)29(14-5-13-28-15-17-31-18-16-28)24(30)12-19-32-22-10-8-20(2)9-11-22/h4,6-11H,3,5,12-19H2,1-2H3.
What are the key properties of N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide?
N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide has a molecular weight of 483.70 g/mol, XLogP of 5.40, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide is sourced from PubChem (CID 29069127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).