N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide

C28H38N4O3S2 — CID 43959258

IUPACN-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(CCN(CC)CC)c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C28H38N4O3S2/c1-5-23-10-8-9-17-32(23)37(34,35)24-14-12-22(13-15-24)27(33)31(19-18-30(6-2)7-3)28-29-25-16-11-21(4)20-26(25)36-28/h11-16,20,23H,5-10,17-19H2,1-4H3
InChIKeyHOOPCFBECLYVGU-UHFFFAOYSA-N
MW542.77 g/mol
LogP5.55
Rot. Bonds10

About N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide

N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43959258) has the molecular formula C28H38N4O3S2 and a molecular weight of 542.77 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID43959258
Molecular FormulaC28H38N4O3S2
Molecular Weight542.77 g/mol
Exact Mass542.24
IUPAC NameN-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(CCN(CC)CC)c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C28H38N4O3S2/c1-5-23-10-8-9-17-32(23)37(34,35)24-14-12-22(13-15-24)27(33)31(19-18-30(6-2)7-3)28-29-25-16-11-21(4)20-26(25)36-28/h11-16,20,23H,5-10,17-19H2,1-4H3
InChIKeyHOOPCFBECLYVGU-UHFFFAOYSA-N
XLogP5.55
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.77
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43958506
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 43985891
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41344847
N-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 43958585
N-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947258
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 43959218
N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44929690
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 43959777
N-[(E)-benzylideneamino]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44943973
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
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44947547
N-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43958727

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide (CID 43959258) is N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide is CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(CCN(CC)CC)c2nc3ccc(C)cc3s2)cc1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is HOOPCFBECLYVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3S2/c1-5-23-10-8-9-17-32(23)37(34,35)24-14-12-22(13-15-24)27(33)31(19-18-30(6-2)7-3)28-29-25-16-11-21(4)20-26(25)36-28/h11-16,20,23H,5-10,17-19H2,1-4H3.
What are the key properties of N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 542.77 g/mol, XLogP of 5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43959258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).