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

C26H34ClN3O4S2 — CID 44937408

IUPACN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride
SMILESCOc1ccc(SCCC(=O)N(CCCN2CCOCC2)c2nc3c(OC)ccc(C)c3s2)cc1.Cl
InChIInChI=1S/C26H33N3O4S2.ClH/c1-19-5-10-22(32-3)24-25(19)35-26(27-24)29(13-4-12-28-14-16-33-17-15-28)23(30)11-18-34-21-8-6-20(31-2)7-9-21;/h5-10H,4,11-18H2,1-3H3;1H
InChIKeyGHGUQHYGUHLLKY-UHFFFAOYSA-N
MW552.16 g/mol
LogP5.28
Rot. Bonds11

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

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride (PubChem CID 44937408) has the molecular formula C26H34ClN3O4S2 and a molecular weight of 552.16 g/mol. Its IUPAC name is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride.

Molecular Properties

Compound NameN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride
PubChem CID44937408
Molecular FormulaC26H34ClN3O4S2
Molecular Weight552.16 g/mol
Exact Mass551.17
IUPAC NameN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride
SMILESCOc1ccc(SCCC(=O)N(CCCN2CCOCC2)c2nc3c(OC)ccc(C)c3s2)cc1.Cl
InChIInChI=1S/C26H33N3O4S2.ClH/c1-19-5-10-22(32-3)24-25(19)35-26(27-24)29(13-4-12-28-14-16-33-17-15-28)23(30)11-18-34-21-8-6-20(31-2)7-9-21;/h5-10H,4,11-18H2,1-3H3;1H
InChIKeyGHGUQHYGUHLLKY-UHFFFAOYSA-N
XLogP5.28
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.16
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 29151663
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide
CID 29073122
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 29072717
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
CID 44937706
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 29151665
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44932384
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide
CID 43965527
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide
CID 29151496
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)butanamide
CID 43963021
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-phenylsulfanylpropanamide
CID 29070129
2-(benzotriazol-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 121046750
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenoxybenzamide
CID 43999597

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride?
The IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride (CID 44937408) is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride.
What is the SMILES notation for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride?
The canonical SMILES for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride is COc1ccc(SCCC(=O)N(CCCN2CCOCC2)c2nc3c(OC)ccc(C)c3s2)cc1.Cl.
What is the InChIKey of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride?
The InChIKey is GHGUQHYGUHLLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4S2.ClH/c1-19-5-10-22(32-3)24-25(19)35-26(27-24)29(13-4-12-28-14-16-33-17-15-28)23(30)11-18-34-21-8-6-20(31-2)7-9-21;/h5-10H,4,11-18H2,1-3H3;1H.
What are the key properties of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride?
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride has a molecular weight of 552.16 g/mol, XLogP of 5.28, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride is sourced from PubChem (CID 44937408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).