[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

C21H22ClN3O4S — CID 25162051

IUPAC[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESCC(OC(=O)CNC(=O)c1sc2ccccc2c1Cl)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C21H22ClN3O4S/c1-13(19(27)25-21(12-23)9-5-2-6-10-21)29-16(26)11-24-20(28)18-17(22)14-7-3-4-8-15(14)30-18/h3-4,7-8,13H,2,5-6,9-11H2,1H3,(H,24,28)(H,25,27)
InChIKeyNBYLHKITMZUSLG-UHFFFAOYSA-N
MW447.94 g/mol
LogP3.56
Rot. Bonds6

About [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (PubChem CID 25162051) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
PubChem CID25162051
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESCC(OC(=O)CNC(=O)c1sc2ccccc2c1Cl)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C21H22ClN3O4S/c1-13(19(27)25-21(12-23)9-5-2-6-10-21)29-16(26)11-24-20(28)18-17(22)14-7-3-4-8-15(14)30-18/h3-4,7-8,13H,2,5-6,9-11H2,1H3,(H,24,28)(H,25,27)
InChIKeyNBYLHKITMZUSLG-UHFFFAOYSA-N
XLogP3.56
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (CID 25162051) is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The canonical SMILES for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is CC(OC(=O)CNC(=O)c1sc2ccccc2c1Cl)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The InChIKey is NBYLHKITMZUSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-13(19(27)25-21(12-23)9-5-2-6-10-21)29-16(26)11-24-20(28)18-17(22)14-7-3-4-8-15(14)30-18/h3-4,7-8,13H,2,5-6,9-11H2,1H3,(H,24,28)(H,25,27).
What are the key properties of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate has a molecular weight of 447.94 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 25162051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).