3-methyl-N-(2,2,4-trimethyl-4-sulfanylpentyl)pyrrolidine-1-carboxamide

C14H28N2OS — CID 155742876

IUPAC3-methyl-N-(2,2,4-trimethyl-4-sulfanylpentyl)pyrrolidine-1-carboxamide
SMILESCC1CCN(C(=O)NCC(C)(C)CC(C)(C)S)C1
InChIInChI=1S/C14H28N2OS/c1-11-6-7-16(8-11)12(17)15-10-13(2,3)9-14(4,5)18/h11,18H,6-10H2,1-5H3,(H,15,17)
InChIKeyPHVBEGAOEZPAIO-UHFFFAOYSA-N
MW272.46 g/mol
LogP3.16
Rot. Bonds4

About 3-methyl-N-(2,2,4-trimethyl-4-sulfanylpentyl)pyrrolidine-1-carboxamide

3-methyl-N-(2,2,4-trimethyl-4-sulfanylpentyl)pyrrolidine-1-carboxamide (PubChem CID 155742876) has the molecular formula C14H28N2OS and a molecular weight of 272.46 g/mol. Its IUPAC name is 3-methyl-N-(2,2,4-trimethyl-4-sulfanylpentyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(2,2,4-trimethyl-4-sulfanylpentyl)pyrrolidine-1-carboxamide
PubChem CID155742876
Molecular FormulaC14H28N2OS
Molecular Weight272.46 g/mol
Exact Mass272.19
IUPAC Name3-methyl-N-(2,2,4-trimethyl-4-sulfanylpentyl)pyrrolidine-1-carboxamide
SMILESCC1CCN(C(=O)NCC(C)(C)CC(C)(C)S)C1
InChIInChI=1S/C14H28N2OS/c1-11-6-7-16(8-11)12(17)15-10-13(2,3)9-14(4,5)18/h11,18H,6-10H2,1-5H3,(H,15,17)
InChIKeyPHVBEGAOEZPAIO-UHFFFAOYSA-N
XLogP3.16
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-methyl-N-(2,2,4-trimethyl-4-sulfanylpentyl)pyrrolidine-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

Related Compounds

N-[2-(4-chlorophenyl)-2-methylpropyl]-3-methylpyrrolidine-1-carboxamide
CID 86880870
N-(4-hydroxy-2,2-dimethylpentyl)-4-methylpiperidine-1-carboxamide
CID 111507377
N-(4-hydroxy-2,2-dimethylpentyl)-3-methylpiperidine-1-carboxamide
CID 111507279
N-(2,2-dimethylheptyl)-3-methylpiperidine-1-carboxamide
CID 116656850
N-(2,3-dihydroxy-2-methylpropyl)-3-methylpiperidine-1-carboxamide
CID 79160357
3-methyl-N-(2-methylprop-2-enyl)pyrrolidine-1-carboxamide
CID 127013208
3-(hydroxymethyl)-N-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboxamide
CID 111443816
3-(aminomethyl)-N-(2,2-dimethylpropyl)pyrrolidine-1-carboxamide
CID 82508766
N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443815
N-(2-hydroxy-2-methylpentyl)-4-methylpiperidine-1-carboxamide
CID 106290239
3-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 114679546
1-(3-methylpyrrolidin-1-yl)-3-sulfanylpropan-1-one
CID 107023837

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2,2,4-trimethyl-4-sulfanylpentyl)pyrrolidine-1-carboxamide?
The IUPAC name of 3-methyl-N-(2,2,4-trimethyl-4-sulfanylpentyl)pyrrolidine-1-carboxamide (CID 155742876) is 3-methyl-N-(2,2,4-trimethyl-4-sulfanylpentyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-methyl-N-(2,2,4-trimethyl-4-sulfanylpentyl)pyrrolidine-1-carboxamide?
The canonical SMILES for 3-methyl-N-(2,2,4-trimethyl-4-sulfanylpentyl)pyrrolidine-1-carboxamide is CC1CCN(C(=O)NCC(C)(C)CC(C)(C)S)C1.
What is the InChIKey of 3-methyl-N-(2,2,4-trimethyl-4-sulfanylpentyl)pyrrolidine-1-carboxamide?
The InChIKey is PHVBEGAOEZPAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2OS/c1-11-6-7-16(8-11)12(17)15-10-13(2,3)9-14(4,5)18/h11,18H,6-10H2,1-5H3,(H,15,17).
What are the key properties of 3-methyl-N-(2,2,4-trimethyl-4-sulfanylpentyl)pyrrolidine-1-carboxamide?
3-methyl-N-(2,2,4-trimethyl-4-sulfanylpentyl)pyrrolidine-1-carboxamide has a molecular weight of 272.46 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2,2,4-trimethyl-4-sulfanylpentyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 155742876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).