N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

C25H32N4O3S2 — CID 16923602

IUPACN-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCCN(CC)CCN(C(=O)C1CCCN1S(=O)(=O)c1ccc(C)cc1)c1nc2ccccc2s1
InChIInChI=1S/C25H32N4O3S2/c1-4-27(5-2)17-18-28(25-26-21-9-6-7-11-23(21)33-25)24(30)22-10-8-16-29(22)34(31,32)20-14-12-19(3)13-15-20/h6-7,9,11-15,22H,4-5,8,10,16-18H2,1-3H3
InChIKeyJPIJRIVNGYBXAO-UHFFFAOYSA-N
MW500.69 g/mol
LogP4.13
Rot. Bonds9

About N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 16923602) has the molecular formula C25H32N4O3S2 and a molecular weight of 500.69 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID16923602
Molecular FormulaC25H32N4O3S2
Molecular Weight500.69 g/mol
Exact Mass500.19
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCCN(CC)CCN(C(=O)C1CCCN1S(=O)(=O)c1ccc(C)cc1)c1nc2ccccc2s1
InChIInChI=1S/C25H32N4O3S2/c1-4-27(5-2)17-18-28(25-26-21-9-6-7-11-23(21)33-25)24(30)22-10-8-16-29(22)34(31,32)20-14-12-19(3)13-15-20/h6-7,9,11-15,22H,4-5,8,10,16-18H2,1-3H3
InChIKeyJPIJRIVNGYBXAO-UHFFFAOYSA-N
XLogP4.13
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 ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide
CID 16923748
N-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16827943
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 43985891
(2R)-N-(furan-2-ylmethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40922745
(2R)-N-(1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide
CID 25302818
N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 16827933
(2R)-N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 51451929
N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16925021
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-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44922743
1,3-benzothiazol-2-ylmethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2103340
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 27782516

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (CID 16923602) is N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is CCN(CC)CCN(C(=O)C1CCCN1S(=O)(=O)c1ccc(C)cc1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is JPIJRIVNGYBXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S2/c1-4-27(5-2)17-18-28(25-26-21-9-6-7-11-23(21)33-25)24(30)22-10-8-16-29(22)34(31,32)20-14-12-19(3)13-15-20/h6-7,9,11-15,22H,4-5,8,10,16-18H2,1-3H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 500.69 g/mol, XLogP of 4.13, 9 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]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 16923602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).