3-[2-[[3,7-dimethyl-3-(2-oxoethylamino)-1-bicyclo[3.3.1]nonanyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile

C19H30N4O2S — CID 143174568

IUPAC3-[2-[[3,7-dimethyl-3-(2-oxoethylamino)-1-bicyclo[3.3.1]nonanyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile
SMILESCC1CC2CC(C)(NCC=O)CC(NCC(=O)N3CSCC3C#N)(C1)C2
InChIInChI=1S/C19H30N4O2S/c1-14-5-15-7-18(2,21-3-4-24)12-19(6-14,8-15)22-10-17(25)23-13-26-11-16(23)9-20/h4,14-16,21-22H,3,5-8,10-13H2,1-2H3
InChIKeyIJMJUNPETKIQKK-UHFFFAOYSA-N
MW378.54 g/mol
LogP1.52
Rot. Bonds6

About 3-[2-[[3,7-dimethyl-3-(2-oxoethylamino)-1-bicyclo[3.3.1]nonanyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile

3-[2-[[3,7-dimethyl-3-(2-oxoethylamino)-1-bicyclo[3.3.1]nonanyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile (PubChem CID 143174568) has the molecular formula C19H30N4O2S and a molecular weight of 378.54 g/mol. Its IUPAC name is 3-[2-[[3,7-dimethyl-3-(2-oxoethylamino)-1-bicyclo[3.3.1]nonanyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile.

Molecular Properties

Compound Name3-[2-[[3,7-dimethyl-3-(2-oxoethylamino)-1-bicyclo[3.3.1]nonanyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile
PubChem CID143174568
Molecular FormulaC19H30N4O2S
Molecular Weight378.54 g/mol
Exact Mass378.21
IUPAC Name3-[2-[[3,7-dimethyl-3-(2-oxoethylamino)-1-bicyclo[3.3.1]nonanyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile
SMILESCC1CC2CC(C)(NCC=O)CC(NCC(=O)N3CSCC3C#N)(C1)C2
InChIInChI=1S/C19H30N4O2S/c1-14-5-15-7-18(2,21-3-4-24)12-19(6-14,8-15)22-10-17(25)23-13-26-11-16(23)9-20/h4,14-16,21-22H,3,5-8,10-13H2,1-2H3
InChIKeyIJMJUNPETKIQKK-UHFFFAOYSA-N
XLogP1.52
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-[2-[[3,7-dimethyl-3-(2-oxoethylamino)-1-bicyclo[3.3.1]nonanyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3,7-dimethyl-3-(2-oxoethylamino)-1-bicyclo[3.3.1]nonanyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile?
The IUPAC name of 3-[2-[[3,7-dimethyl-3-(2-oxoethylamino)-1-bicyclo[3.3.1]nonanyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile (CID 143174568) is 3-[2-[[3,7-dimethyl-3-(2-oxoethylamino)-1-bicyclo[3.3.1]nonanyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile.
What is the SMILES notation for 3-[2-[[3,7-dimethyl-3-(2-oxoethylamino)-1-bicyclo[3.3.1]nonanyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile?
The canonical SMILES for 3-[2-[[3,7-dimethyl-3-(2-oxoethylamino)-1-bicyclo[3.3.1]nonanyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile is CC1CC2CC(C)(NCC=O)CC(NCC(=O)N3CSCC3C#N)(C1)C2.
What is the InChIKey of 3-[2-[[3,7-dimethyl-3-(2-oxoethylamino)-1-bicyclo[3.3.1]nonanyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile?
The InChIKey is IJMJUNPETKIQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2S/c1-14-5-15-7-18(2,21-3-4-24)12-19(6-14,8-15)22-10-17(25)23-13-26-11-16(23)9-20/h4,14-16,21-22H,3,5-8,10-13H2,1-2H3.
What are the key properties of 3-[2-[[3,7-dimethyl-3-(2-oxoethylamino)-1-bicyclo[3.3.1]nonanyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile?
3-[2-[[3,7-dimethyl-3-(2-oxoethylamino)-1-bicyclo[3.3.1]nonanyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile has a molecular weight of 378.54 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3,7-dimethyl-3-(2-oxoethylamino)-1-bicyclo[3.3.1]nonanyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile is sourced from PubChem (CID 143174568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).