[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

C23H29N3O4S — CID 4828773

IUPAC[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESCN(C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)C1(C#N)CCCCC1
InChIInChI=1S/C23H29N3O4S/c1-25(23(17-24)11-5-2-6-12-23)20(27)15-30-22(29)18-9-3-4-10-19(18)31-16-21(28)26-13-7-8-14-26/h3-4,9-10H,2,5-8,11-16H2,1H3
InChIKeyJMTFJHDYIYNHTO-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.24
Rot. Bonds7

About [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (PubChem CID 4828773) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
PubChem CID4828773
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESCN(C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)C1(C#N)CCCCC1
InChIInChI=1S/C23H29N3O4S/c1-25(23(17-24)11-5-2-6-12-23)20(27)15-30-22(29)18-9-3-4-10-19(18)31-16-21(28)26-13-7-8-14-26/h3-4,9-10H,2,5-8,11-16H2,1H3
InChIKeyJMTFJHDYIYNHTO-UHFFFAOYSA-N
XLogP3.24
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (CID 4828773) is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is CN(C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)C1(C#N)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The InChIKey is JMTFJHDYIYNHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-25(23(17-24)11-5-2-6-12-23)20(27)15-30-22(29)18-9-3-4-10-19(18)31-16-21(28)26-13-7-8-14-26/h3-4,9-10H,2,5-8,11-16H2,1H3.
What are the key properties of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate has a molecular weight of 443.57 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is sourced from PubChem (CID 4828773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).