N-[1-[3-(2-ethylpiperidin-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide

C23H43N3O2S — CID 22422531

IUPACN-[1-[3-(2-ethylpiperidin-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
SMILESCCC1CCCCN1CCCNC(=O)C(CCSC)NC(=O)C1CCC(C)CC1
InChIInChI=1S/C23H43N3O2S/c1-4-20-8-5-6-15-26(20)16-7-14-24-23(28)21(13-17-29-3)25-22(27)19-11-9-18(2)10-12-19/h18-21H,4-17H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyJGICMXVBUHVFAV-UHFFFAOYSA-N
MW425.68 g/mol
LogP3.82
Rot. Bonds11

About N-[1-[3-(2-ethylpiperidin-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide

N-[1-[3-(2-ethylpiperidin-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide (PubChem CID 22422531) has the molecular formula C23H43N3O2S and a molecular weight of 425.68 g/mol. Its IUPAC name is N-[1-[3-(2-ethylpiperidin-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(2-ethylpiperidin-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
PubChem CID22422531
Molecular FormulaC23H43N3O2S
Molecular Weight425.68 g/mol
Exact Mass425.31
IUPAC NameN-[1-[3-(2-ethylpiperidin-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
SMILESCCC1CCCCN1CCCNC(=O)C(CCSC)NC(=O)C1CCC(C)CC1
InChIInChI=1S/C23H43N3O2S/c1-4-20-8-5-6-15-26(20)16-7-14-24-23(28)21(13-17-29-3)25-22(27)19-11-9-18(2)10-12-19/h18-21H,4-17H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyJGICMXVBUHVFAV-UHFFFAOYSA-N
XLogP3.82
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.68
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[1-[3-(2-ethylpiperidin-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide 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 N-[1-[3-(2-ethylpiperidin-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[1-[3-(2-ethylpiperidin-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide (CID 22422531) is N-[1-[3-(2-ethylpiperidin-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-[3-(2-ethylpiperidin-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[1-[3-(2-ethylpiperidin-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide is CCC1CCCCN1CCCNC(=O)C(CCSC)NC(=O)C1CCC(C)CC1.
What is the InChIKey of N-[1-[3-(2-ethylpiperidin-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide?
The InChIKey is JGICMXVBUHVFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N3O2S/c1-4-20-8-5-6-15-26(20)16-7-14-24-23(28)21(13-17-29-3)25-22(27)19-11-9-18(2)10-12-19/h18-21H,4-17H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of N-[1-[3-(2-ethylpiperidin-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide?
N-[1-[3-(2-ethylpiperidin-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide has a molecular weight of 425.68 g/mol, XLogP of 3.82, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(2-ethylpiperidin-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 22422531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).