N-(5-hydroxy-4-methylpentyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide

C12H20N2O2S2 — CID 113340842

IUPACN-(5-hydroxy-4-methylpentyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
SMILESCc1[nH]c(=S)sc1CC(=O)NCCCC(C)CO
InChIInChI=1S/C12H20N2O2S2/c1-8(7-15)4-3-5-13-11(16)6-10-9(2)14-12(17)18-10/h8,15H,3-7H2,1-2H3,(H,13,16)(H,14,17)
InChIKeyYRCIGECEAMJVRW-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.18
Rot. Bonds7

About N-(5-hydroxy-4-methylpentyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide

N-(5-hydroxy-4-methylpentyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide (PubChem CID 113340842) has the molecular formula C12H20N2O2S2 and a molecular weight of 288.44 g/mol. Its IUPAC name is N-(5-hydroxy-4-methylpentyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide.

Molecular Properties

Compound NameN-(5-hydroxy-4-methylpentyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
PubChem CID113340842
Molecular FormulaC12H20N2O2S2
Molecular Weight288.44 g/mol
Exact Mass288.10
IUPAC NameN-(5-hydroxy-4-methylpentyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
SMILESCc1[nH]c(=S)sc1CC(=O)NCCCC(C)CO
InChIInChI=1S/C12H20N2O2S2/c1-8(7-15)4-3-5-13-11(16)6-10-9(2)14-12(17)18-10/h8,15H,3-7H2,1-2H3,(H,13,16)(H,14,17)
InChIKeyYRCIGECEAMJVRW-UHFFFAOYSA-N
XLogP2.18
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(5-hydroxy-4-methylpentyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide 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-(5-hydroxy-4-methylpentyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The IUPAC name of N-(5-hydroxy-4-methylpentyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide (CID 113340842) is N-(5-hydroxy-4-methylpentyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide.
What is the SMILES notation for N-(5-hydroxy-4-methylpentyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The canonical SMILES for N-(5-hydroxy-4-methylpentyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide is Cc1[nH]c(=S)sc1CC(=O)NCCCC(C)CO.
What is the InChIKey of N-(5-hydroxy-4-methylpentyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The InChIKey is YRCIGECEAMJVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S2/c1-8(7-15)4-3-5-13-11(16)6-10-9(2)14-12(17)18-10/h8,15H,3-7H2,1-2H3,(H,13,16)(H,14,17).
What are the key properties of N-(5-hydroxy-4-methylpentyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
N-(5-hydroxy-4-methylpentyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide has a molecular weight of 288.44 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-4-methylpentyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide is sourced from PubChem (CID 113340842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).