4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride

C28H37ClN4O4S3 — CID 44947547

IUPAC4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(CCN2CCOCC2)c2nc3ccc(SC)cc3s2)cc1.Cl
InChIInChI=1S/C28H36N4O4S3.ClH/c1-3-22-6-4-5-13-32(22)39(34,35)24-10-7-21(8-11-24)27(33)31(15-14-30-16-18-36-19-17-30)28-29-25-12-9-23(37-2)20-26(25)38-28;/h7-12,20,22H,3-6,13-19H2,1-2H3;1H
InChIKeyFSKXWXGRTPXBTL-UHFFFAOYSA-N
MW625.28 g/mol
LogP5.37
Rot. Bonds9

About 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride

4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride (PubChem CID 44947547) has the molecular formula C28H37ClN4O4S3 and a molecular weight of 625.28 g/mol. Its IUPAC name is 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
PubChem CID44947547
Molecular FormulaC28H37ClN4O4S3
Molecular Weight625.28 g/mol
Exact Mass624.17
IUPAC Name4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(CCN2CCOCC2)c2nc3ccc(SC)cc3s2)cc1.Cl
InChIInChI=1S/C28H36N4O4S3.ClH/c1-3-22-6-4-5-13-32(22)39(34,35)24-10-7-21(8-11-24)27(33)31(15-14-30-16-18-36-19-17-30)28-29-25-12-9-23(37-2)20-26(25)38-28;/h7-12,20,22H,3-6,13-19H2,1-2H3;1H
InChIKeyFSKXWXGRTPXBTL-UHFFFAOYSA-N
XLogP5.37
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.28
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947258
4-[butyl(methyl)sulfamoyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44947541
4-benzoyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44947487
N-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 43958585
4-[methyl(phenyl)sulfamoyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44947534
N-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43958506
N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43959258
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-propan-2-ylsulfanylbenzamide
CID 29278535
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 43965686
N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44924104
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999062
N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44929690

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?
The IUPAC name of 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride (CID 44947547) is 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride.
What is the SMILES notation for 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?
The canonical SMILES for 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride is CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(CCN2CCOCC2)c2nc3ccc(SC)cc3s2)cc1.Cl.
What is the InChIKey of 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?
The InChIKey is FSKXWXGRTPXBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4S3.ClH/c1-3-22-6-4-5-13-32(22)39(34,35)24-10-7-21(8-11-24)27(33)31(15-14-30-16-18-36-19-17-30)28-29-25-12-9-23(37-2)20-26(25)38-28;/h7-12,20,22H,3-6,13-19H2,1-2H3;1H.
What are the key properties of 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride has a molecular weight of 625.28 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride is sourced from PubChem (CID 44947547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).