N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide

C28H36N4O5S2 — CID 43998968

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide
SMILESCCOc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)sc2c1
InChIInChI=1S/C28H36N4O5S2/c1-2-37-23-9-12-25-26(21-23)38-28(29-25)32(16-6-13-30-17-19-36-20-18-30)27(33)22-7-10-24(11-8-22)39(34,35)31-14-4-3-5-15-31/h7-12,21H,2-6,13-20H2,1H3
InChIKeyWHVCVENVZBDJSO-UHFFFAOYSA-N
MW572.75 g/mol
LogP4.24
Rot. Bonds10

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 43998968) has the molecular formula C28H36N4O5S2 and a molecular weight of 572.75 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide
PubChem CID43998968
Molecular FormulaC28H36N4O5S2
Molecular Weight572.75 g/mol
Exact Mass572.21
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide
SMILESCCOc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)sc2c1
InChIInChI=1S/C28H36N4O5S2/c1-2-37-23-9-12-25-26(21-23)38-28(29-25)32(16-6-13-30-17-19-36-20-18-30)27(33)22-7-10-24(11-8-22)39(34,35)31-14-4-3-5-15-31/h7-12,21H,2-6,13-20H2,1H3
InChIKeyWHVCVENVZBDJSO-UHFFFAOYSA-N
XLogP4.24
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.75
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 43963541
4-(dipropylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998972
4-(dibutylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999006
4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935829
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 44935813
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-morpholin-4-ylsulfonylbenzamide
CID 43998812
4-(azepan-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923064
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 43959314
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 44935045
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 44934932
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 18583266
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide
CID 43998600

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide (CID 43998968) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide is CCOc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide?
The InChIKey is WHVCVENVZBDJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5S2/c1-2-37-23-9-12-25-26(21-23)38-28(29-25)32(16-6-13-30-17-19-36-20-18-30)27(33)22-7-10-24(11-8-22)39(34,35)31-14-4-3-5-15-31/h7-12,21H,2-6,13-20H2,1H3.
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 572.75 g/mol, XLogP of 4.24, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 43998968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).