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

C25H31FN4O3S2 — CID 43958585

IUPACN-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C25H31FN4O3S2/c1-4-20-7-5-6-14-30(20)35(32,33)21-11-8-18(9-12-21)24(31)29(16-15-28(2)3)25-27-22-13-10-19(26)17-23(22)34-25/h8-13,17,20H,4-7,14-16H2,1-3H3
InChIKeyOJKWOMOZPPGYQD-UHFFFAOYSA-N
MW518.68 g/mol
LogP4.60
Rot. Bonds8

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

N-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43958585) has the molecular formula C25H31FN4O3S2 and a molecular weight of 518.68 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
PubChem CID43958585
Molecular FormulaC25H31FN4O3S2
Molecular Weight518.68 g/mol
Exact Mass518.18
IUPAC NameN-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C25H31FN4O3S2/c1-4-20-7-5-6-14-30(20)35(32,33)21-11-8-18(9-12-21)24(31)29(16-15-28(2)3)25-27-22-13-10-19(26)17-23(22)34-25/h8-13,17,20H,4-7,14-16H2,1-3H3
InChIKeyOJKWOMOZPPGYQD-UHFFFAOYSA-N
XLogP4.60
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.68
LogP ≤ 54.60
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-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947258
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-[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]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43959258
N-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43958727
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 43985891
N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 43963894
4-(azepan-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 24892606
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 18563741
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44947547
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 24892082

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide (CID 43958585) is N-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide is CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3ccc(F)cc3s2)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is OJKWOMOZPPGYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O3S2/c1-4-20-7-5-6-14-30(20)35(32,33)21-11-8-18(9-12-21)24(31)29(16-15-28(2)3)25-27-22-13-10-19(26)17-23(22)34-25/h8-13,17,20H,4-7,14-16H2,1-3H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?
N-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 518.68 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43958585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).