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

C25H32N4O3S2 — CID 41344847

IUPACN-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2ccc(C)cc2s1
InChIInChI=1S/C25H32N4O3S2/c1-4-27(5-2)16-17-29(25-26-22-13-8-19(3)18-23(22)33-25)24(30)20-9-11-21(12-10-20)34(31,32)28-14-6-7-15-28/h8-13,18H,4-7,14-17H2,1-3H3
InChIKeyKUUXYLWCSAVMNE-UHFFFAOYSA-N
MW500.69 g/mol
LogP4.38
Rot. Bonds9

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

N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 41344847) has the molecular formula C25H32N4O3S2 and a molecular weight of 500.69 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID41344847
Molecular FormulaC25H32N4O3S2
Molecular Weight500.69 g/mol
Exact Mass500.19
IUPAC NameN-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2ccc(C)cc2s1
InChIInChI=1S/C25H32N4O3S2/c1-4-27(5-2)16-17-29(25-26-22-13-8-19(3)18-23(22)33-25)24(30)20-9-11-21(12-10-20)34(31,32)28-14-6-7-15-28/h8-13,18H,4-7,14-17H2,1-3H3
InChIKeyKUUXYLWCSAVMNE-UHFFFAOYSA-N
XLogP4.38
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.69
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 43959218
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 43959420
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 43959314
4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44922743
N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43959258
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-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 43962907
4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 43958631
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44925481
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44925369
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 44923337
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 43963117

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide (CID 41344847) is N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide is CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2ccc(C)cc2s1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is KUUXYLWCSAVMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S2/c1-4-27(5-2)16-17-29(25-26-22-13-8-19(3)18-23(22)33-25)24(30)20-9-11-21(12-10-20)34(31,32)28-14-6-7-15-28/h8-13,18H,4-7,14-17H2,1-3H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 500.69 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 41344847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).