2-ethylsulfonyl-N-(5-methylhex-3-ynyl)-1,3-thiazole-5-carboxamide

C13H18N2O3S2 — CID 21391982

IUPAC2-ethylsulfonyl-N-(5-methylhex-3-ynyl)-1,3-thiazole-5-carboxamide
SMILESCCS(=O)(=O)c1ncc(C(=O)NCCC#CC(C)C)s1
InChIInChI=1S/C13H18N2O3S2/c1-4-20(17,18)13-15-9-11(19-13)12(16)14-8-6-5-7-10(2)3/h9-10H,4,6,8H2,1-3H3,(H,14,16)
InChIKeyLKIQQUIJQWAUMY-UHFFFAOYSA-N
MW314.43 g/mol
LogP1.72
Rot. Bonds5

About 2-ethylsulfonyl-N-(5-methylhex-3-ynyl)-1,3-thiazole-5-carboxamide

2-ethylsulfonyl-N-(5-methylhex-3-ynyl)-1,3-thiazole-5-carboxamide (PubChem CID 21391982) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-ethylsulfonyl-N-(5-methylhex-3-ynyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-ethylsulfonyl-N-(5-methylhex-3-ynyl)-1,3-thiazole-5-carboxamide
PubChem CID21391982
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name2-ethylsulfonyl-N-(5-methylhex-3-ynyl)-1,3-thiazole-5-carboxamide
SMILESCCS(=O)(=O)c1ncc(C(=O)NCCC#CC(C)C)s1
InChIInChI=1S/C13H18N2O3S2/c1-4-20(17,18)13-15-9-11(19-13)12(16)14-8-6-5-7-10(2)3/h9-10H,4,6,8H2,1-3H3,(H,14,16)
InChIKeyLKIQQUIJQWAUMY-UHFFFAOYSA-N
XLogP1.72
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-ethylsulfonyl-N-(5-methylhex-3-ynyl)-1,3-thiazole-5-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

2-tert-butyl-N-[2-(methanesulfonamido)ethyl]-1,3-thiazole-5-carboxamide
CID 47404403
2-tert-butyl-N-(2-sulfamoylethyl)-1,3-thiazole-5-carboxamide
CID 47925770
1-Methylsulfonyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepane-6-carboxamide
CID 118739890
N-(2-ethylsulfonylethyl)-2-methyl-1,3-thiazole-5-carboxamide
CID 60231579
2-propyl-N-(2-sulfamoylpropyl)-1,3-thiazole-5-carboxamide
CID 75396908
N-(1,1-dioxothian-4-yl)-2-propyl-1,3-thiazole-5-carboxamide
CID 72117144
lithium;butane;N-propyl-1,3-thiazole-5-carboxamide
CID 17992062
N-propylthiazole-5-carboxamide
CID 17992063
N-(3-cyclopentylpropyl)-2-ethylsulfinyl-1,3-thiazole-5-carboxamide
CID 21391828
2-ethylsulfonyl-N-[(E)-hex-4-enyl]-1,3-thiazole-5-carboxamide
CID 21391832
N-(3-cyclopentylpropyl)-2-ethylsulfonyl-1,3-thiazole-5-carboxamide
CID 21391833
2-ethylsulfinyl-N-[(E)-pent-3-enyl]-1,3-thiazole-5-carboxamide
CID 21391838

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-N-(5-methylhex-3-ynyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-ethylsulfonyl-N-(5-methylhex-3-ynyl)-1,3-thiazole-5-carboxamide (CID 21391982) is 2-ethylsulfonyl-N-(5-methylhex-3-ynyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-ethylsulfonyl-N-(5-methylhex-3-ynyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-ethylsulfonyl-N-(5-methylhex-3-ynyl)-1,3-thiazole-5-carboxamide is CCS(=O)(=O)c1ncc(C(=O)NCCC#CC(C)C)s1.
What is the InChIKey of 2-ethylsulfonyl-N-(5-methylhex-3-ynyl)-1,3-thiazole-5-carboxamide?
The InChIKey is LKIQQUIJQWAUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-4-20(17,18)13-15-9-11(19-13)12(16)14-8-6-5-7-10(2)3/h9-10H,4,6,8H2,1-3H3,(H,14,16).
What are the key properties of 2-ethylsulfonyl-N-(5-methylhex-3-ynyl)-1,3-thiazole-5-carboxamide?
2-ethylsulfonyl-N-(5-methylhex-3-ynyl)-1,3-thiazole-5-carboxamide has a molecular weight of 314.43 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-N-(5-methylhex-3-ynyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 21391982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).