N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-propan-2-ylsulfanylbenzamide;hydrochloride

C24H30ClN3O2S3 — CID 44946746

IUPACN-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-propan-2-ylsulfanylbenzamide;hydrochloride
SMILESCSc1cccc2sc(N(CCN3CCOCC3)C(=O)c3ccc(SC(C)C)cc3)nc12.Cl
InChIInChI=1S/C24H29N3O2S3.ClH/c1-17(2)31-19-9-7-18(8-10-19)23(28)27(12-11-26-13-15-29-16-14-26)24-25-22-20(30-3)5-4-6-21(22)32-24;/h4-10,17H,11-16H2,1-3H3;1H
InChIKeyPYVMVPBTGSKOLS-UHFFFAOYSA-N
MW524.18 g/mol
LogP5.92
Rot. Bonds8

About N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-propan-2-ylsulfanylbenzamide;hydrochloride

N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-propan-2-ylsulfanylbenzamide;hydrochloride (PubChem CID 44946746) has the molecular formula C24H30ClN3O2S3 and a molecular weight of 524.18 g/mol. Its IUPAC name is N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-propan-2-ylsulfanylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-propan-2-ylsulfanylbenzamide;hydrochloride
PubChem CID44946746
Molecular FormulaC24H30ClN3O2S3
Molecular Weight524.18 g/mol
Exact Mass523.12
IUPAC NameN-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-propan-2-ylsulfanylbenzamide;hydrochloride
SMILESCSc1cccc2sc(N(CCN3CCOCC3)C(=O)c3ccc(SC(C)C)cc3)nc12.Cl
InChIInChI=1S/C24H29N3O2S3.ClH/c1-17(2)31-19-9-7-18(8-10-19)23(28)27(12-11-26-13-15-29-16-14-26)24-25-22-20(30-3)5-4-6-21(22)32-24;/h4-10,17H,11-16H2,1-3H3;1H
InChIKeyPYVMVPBTGSKOLS-UHFFFAOYSA-N
XLogP5.92
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.18
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44946611
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide;hydrochloride
CID 44946619
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-propan-2-ylsulfanylbenzamide
CID 29278535
3-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29271025
3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44946721
3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29277985
3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29277849
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-propan-2-yloxybenzamide;hydrochloride
CID 44933091
4-acetyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29137701
N-(4-fluoro-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 7622447
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44933048
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
CID 18583161

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-propan-2-ylsulfanylbenzamide;hydrochloride?
The IUPAC name of N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-propan-2-ylsulfanylbenzamide;hydrochloride (CID 44946746) is N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-propan-2-ylsulfanylbenzamide;hydrochloride.
What is the SMILES notation for N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-propan-2-ylsulfanylbenzamide;hydrochloride?
The canonical SMILES for N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-propan-2-ylsulfanylbenzamide;hydrochloride is CSc1cccc2sc(N(CCN3CCOCC3)C(=O)c3ccc(SC(C)C)cc3)nc12.Cl.
What is the InChIKey of N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-propan-2-ylsulfanylbenzamide;hydrochloride?
The InChIKey is PYVMVPBTGSKOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S3.ClH/c1-17(2)31-19-9-7-18(8-10-19)23(28)27(12-11-26-13-15-29-16-14-26)24-25-22-20(30-3)5-4-6-21(22)32-24;/h4-10,17H,11-16H2,1-3H3;1H.
What are the key properties of N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-propan-2-ylsulfanylbenzamide;hydrochloride?
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-propan-2-ylsulfanylbenzamide;hydrochloride has a molecular weight of 524.18 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-propan-2-ylsulfanylbenzamide;hydrochloride is sourced from PubChem (CID 44946746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).