N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide

C27H36N4O4S2 — CID 43959314

IUPACN-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
SMILESCCOc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)sc2c1
InChIInChI=1S/C27H36N4O4S2/c1-4-29(5-2)18-19-31(27-28-24-15-12-22(35-6-3)20-25(24)36-27)26(32)21-10-13-23(14-11-21)37(33,34)30-16-8-7-9-17-30/h10-15,20H,4-9,16-19H2,1-3H3
InChIKeyKZOTXQGYMFOWOE-UHFFFAOYSA-N
MW544.74 g/mol
LogP4.86
Rot. Bonds11

About N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide

N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 43959314) has the molecular formula C27H36N4O4S2 and a molecular weight of 544.74 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
PubChem CID43959314
Molecular FormulaC27H36N4O4S2
Molecular Weight544.74 g/mol
Exact Mass544.22
IUPAC NameN-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
SMILESCCOc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)sc2c1
InChIInChI=1S/C27H36N4O4S2/c1-4-29(5-2)18-19-31(27-28-24-15-12-22(35-6-3)20-25(24)36-27)26(32)21-10-13-23(14-11-21)37(33,34)30-16-8-7-9-17-30/h10-15,20H,4-9,16-19H2,1-3H3
InChIKeyKZOTXQGYMFOWOE-UHFFFAOYSA-N
XLogP4.86
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.74
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41344847
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 43959420
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide
CID 43998968
4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44922743
4-(azepan-1-ylsulfonyl)-N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide;hydrochloride
CID 44926455
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 43963541
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 43959218
4-acetyl-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925219
4-tert-butyl-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 43959342
4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 43958631
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 43961891

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide (CID 43959314) is N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide is CCOc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)sc2c1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide?
The InChIKey is KZOTXQGYMFOWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4S2/c1-4-29(5-2)18-19-31(27-28-24-15-12-22(35-6-3)20-25(24)36-27)26(32)21-10-13-23(14-11-21)37(33,34)30-16-8-7-9-17-30/h10-15,20H,4-9,16-19H2,1-3H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide?
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 544.74 g/mol, XLogP of 4.86, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 43959314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).