N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide

C27H36N4O3S2 — CID 43985891

IUPACN-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(CCN(CC)CC)c2nc3ccccc3s2)cc1
InChIInChI=1S/C27H36N4O3S2/c1-4-22-11-9-10-18-31(22)36(33,34)23-16-14-21(15-17-23)26(32)30(20-19-29(5-2)6-3)27-28-24-12-7-8-13-25(24)35-27/h7-8,12-17,22H,4-6,9-11,18-20H2,1-3H3
InChIKeyXQQJRDGRBQVSDA-UHFFFAOYSA-N
MW528.74 g/mol
LogP5.24
Rot. Bonds10

About N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide

N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 43985891) has the molecular formula C27H36N4O3S2 and a molecular weight of 528.74 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
PubChem CID43985891
Molecular FormulaC27H36N4O3S2
Molecular Weight528.74 g/mol
Exact Mass528.22
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(CCN(CC)CC)c2nc3ccccc3s2)cc1
InChIInChI=1S/C27H36N4O3S2/c1-4-22-11-9-10-18-31(22)36(33,34)23-16-14-21(15-17-23)26(32)30(20-19-29(5-2)6-3)27-28-24-12-7-8-13-25(24)35-27/h7-8,12-17,22H,4-6,9-11,18-20H2,1-3H3
InChIKeyXQQJRDGRBQVSDA-UHFFFAOYSA-N
XLogP5.24
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.74
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43959258
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 43959777
4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44922743
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-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 43958585
N-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43958727
N-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947258
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16923602
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-(1,3-benzothiazol-2-yl)-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 34189725
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride
CID 44927861
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 43959811

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide (CID 43985891) is N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide is CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(CCN(CC)CC)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is XQQJRDGRBQVSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3S2/c1-4-22-11-9-10-18-31(22)36(33,34)23-16-14-21(15-17-23)26(32)30(20-19-29(5-2)6-3)27-28-24-12-7-8-13-25(24)35-27/h7-8,12-17,22H,4-6,9-11,18-20H2,1-3H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide?
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 528.74 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 43985891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).