N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-2-thiophen-2-ylacetamide

C13H21NO2S — CID 95984593

IUPACN-[(3S)-3-hydroxy-4,4-dimethylpentyl]-2-thiophen-2-ylacetamide
SMILESCC(C)(C)[C@@H](O)CCNC(=O)Cc1cccs1
InChIInChI=1S/C13H21NO2S/c1-13(2,3)11(15)6-7-14-12(16)9-10-5-4-8-17-10/h4-5,8,11,15H,6-7,9H2,1-3H3,(H,14,16)/t11-/m0/s1
InChIKeyJTAWICBRIDVXFL-NSHDSACASA-N
MW255.38 g/mol
LogP2.20
Rot. Bonds5

About N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-2-thiophen-2-ylacetamide

N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-2-thiophen-2-ylacetamide (PubChem CID 95984593) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[(3S)-3-hydroxy-4,4-dimethylpentyl]-2-thiophen-2-ylacetamide
PubChem CID95984593
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC NameN-[(3S)-3-hydroxy-4,4-dimethylpentyl]-2-thiophen-2-ylacetamide
SMILESCC(C)(C)[C@@H](O)CCNC(=O)Cc1cccs1
InChIInChI=1S/C13H21NO2S/c1-13(2,3)11(15)6-7-14-12(16)9-10-5-4-8-17-10/h4-5,8,11,15H,6-7,9H2,1-3H3,(H,14,16)/t11-/m0/s1
InChIKeyJTAWICBRIDVXFL-NSHDSACASA-N
XLogP2.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-2-thiophen-2-ylacetamide 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-[(3S)-3-hydroxy-4,4-dimethylpentyl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-2-thiophen-2-ylacetamide (CID 95984593) is N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-2-thiophen-2-ylacetamide is CC(C)(C)[C@@H](O)CCNC(=O)Cc1cccs1.
What is the InChIKey of N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-2-thiophen-2-ylacetamide?
The InChIKey is JTAWICBRIDVXFL-NSHDSACASA-N. The full InChI is InChI=1S/C13H21NO2S/c1-13(2,3)11(15)6-7-14-12(16)9-10-5-4-8-17-10/h4-5,8,11,15H,6-7,9H2,1-3H3,(H,14,16)/t11-/m0/s1.
What are the key properties of N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-2-thiophen-2-ylacetamide?
N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-2-thiophen-2-ylacetamide has a molecular weight of 255.38 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 95984593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).