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

C28H36N4O5S2 — CID 43998600

IUPACN-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide
SMILESCCOc1cccc2sc(N(CCCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc12
InChIInChI=1S/C28H36N4O5S2/c1-2-37-24-8-6-9-25-26(24)29-28(38-25)32(17-7-14-30-18-20-36-21-19-30)27(33)22-10-12-23(13-11-22)39(34,35)31-15-4-3-5-16-31/h6,8-13H,2-5,7,14-21H2,1H3
InChIKeyDUWVBRLDXQWCKV-UHFFFAOYSA-N
MW572.75 g/mol
LogP4.24
Rot. Bonds10

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

N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 43998600) has the molecular formula C28H36N4O5S2 and a molecular weight of 572.75 g/mol. Its IUPAC name is N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide
PubChem CID43998600
Molecular FormulaC28H36N4O5S2
Molecular Weight572.75 g/mol
Exact Mass572.21
IUPAC NameN-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide
SMILESCCOc1cccc2sc(N(CCCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc12
InChIInChI=1S/C28H36N4O5S2/c1-2-37-24-8-6-9-25-26(24)29-28(38-25)32(17-7-14-30-18-20-36-21-19-30)27(33)22-10-12-23(13-11-22)39(34,35)31-15-4-3-5-16-31/h6,8-13H,2-5,7,14-21H2,1H3
InChIKeyDUWVBRLDXQWCKV-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

4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44934696
N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-morpholin-4-ylpropyl)benzamide
CID 18581651
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 7615556
N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-methoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 29069223
4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998610
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide
CID 43998597
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide chloride
CID 53352792
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide
CID 43998968
4-acetyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29137573
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998599
3-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29069202
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-fluoro-N-(3-morpholin-4-ylpropyl)benzamide
CID 29069208

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide (CID 43998600) is N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide is CCOc1cccc2sc(N(CCCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc12.
What is the InChIKey of N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide?
The InChIKey is DUWVBRLDXQWCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5S2/c1-2-37-24-8-6-9-25-26(24)29-28(38-25)32(17-7-14-30-18-20-36-21-19-30)27(33)22-10-12-23(13-11-22)39(34,35)31-15-4-3-5-16-31/h6,8-13H,2-5,7,14-21H2,1H3.
What are the key properties of N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide?
N-(4-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-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 43998600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).