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

C27H28ClN3O2S2 — CID 44946619

IUPACN-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide;hydrochloride
SMILESCSc1cccc2sc(N(CCN3CCOCC3)C(=O)c3ccc(-c4ccccc4)cc3)nc12.Cl
InChIInChI=1S/C27H27N3O2S2.ClH/c1-33-23-8-5-9-24-25(23)28-27(34-24)30(15-14-29-16-18-32-19-17-29)26(31)22-12-10-21(11-13-22)20-6-3-2-4-7-20;/h2-13H,14-19H2,1H3;1H
InChIKeyJRQKCDIFMJSBEZ-UHFFFAOYSA-N
MW526.13 g/mol
LogP6.09
Rot. Bonds7

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

N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide;hydrochloride (PubChem CID 44946619) has the molecular formula C27H28ClN3O2S2 and a molecular weight of 526.13 g/mol. Its IUPAC name is N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide;hydrochloride
PubChem CID44946619
Molecular FormulaC27H28ClN3O2S2
Molecular Weight526.13 g/mol
Exact Mass525.13
IUPAC NameN-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide;hydrochloride
SMILESCSc1cccc2sc(N(CCN3CCOCC3)C(=O)c3ccc(-c4ccccc4)cc3)nc12.Cl
InChIInChI=1S/C27H27N3O2S2.ClH/c1-33-23-8-5-9-24-25(23)28-27(34-24)30(15-14-29-16-18-32-19-17-29)26(31)22-12-10-21(11-13-22)20-6-3-2-4-7-20;/h2-13H,14-19H2,1H3;1H
InChIKeyJRQKCDIFMJSBEZ-UHFFFAOYSA-N
XLogP6.09
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.13
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-propan-2-ylsulfanylbenzamide;hydrochloride
CID 44946746
N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide;hydrochloride
CID 44947043
3-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29271025
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44933048
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide
CID 43998597
3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44946721
N-(4-fluoro-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 7622447
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)-2-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
CID 18583161
4-acetyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29137701

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide;hydrochloride?
The IUPAC name of N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide;hydrochloride (CID 44946619) is N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide;hydrochloride.
What is the SMILES notation for N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide;hydrochloride?
The canonical SMILES for N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide;hydrochloride is CSc1cccc2sc(N(CCN3CCOCC3)C(=O)c3ccc(-c4ccccc4)cc3)nc12.Cl.
What is the InChIKey of N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide;hydrochloride?
The InChIKey is JRQKCDIFMJSBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S2.ClH/c1-33-23-8-5-9-24-25(23)28-27(34-24)30(15-14-29-16-18-32-19-17-29)26(31)22-12-10-21(11-13-22)20-6-3-2-4-7-20;/h2-13H,14-19H2,1H3;1H.
What are the key properties of N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide;hydrochloride?
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide;hydrochloride has a molecular weight of 526.13 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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-phenylbenzamide;hydrochloride is sourced from PubChem (CID 44946619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).