2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(thiolan-3-ylmethyl)benzamide

C16H19NO2S — CID 107297862

IUPAC2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(thiolan-3-ylmethyl)benzamide
SMILESCc1ccc(C#CCO)c(C(=O)NCC2CCSC2)c1
InChIInChI=1S/C16H19NO2S/c1-12-4-5-14(3-2-7-18)15(9-12)16(19)17-10-13-6-8-20-11-13/h4-5,9,13,18H,6-8,10-11H2,1H3,(H,17,19)
InChIKeyQKEKBDQTMLEGCX-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.82
Rot. Bonds3

About 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(thiolan-3-ylmethyl)benzamide

2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(thiolan-3-ylmethyl)benzamide (PubChem CID 107297862) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(thiolan-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(thiolan-3-ylmethyl)benzamide
PubChem CID107297862
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(thiolan-3-ylmethyl)benzamide
SMILESCc1ccc(C#CCO)c(C(=O)NCC2CCSC2)c1
InChIInChI=1S/C16H19NO2S/c1-12-4-5-14(3-2-7-18)15(9-12)16(19)17-10-13-6-8-20-11-13/h4-5,9,13,18H,6-8,10-11H2,1H3,(H,17,19)
InChIKeyQKEKBDQTMLEGCX-UHFFFAOYSA-N
XLogP1.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxyprop-1-ynyl)-5-methyl-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 81112702
N-(2-cyclopentylethyl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81111235
N-(cyclobutylmethyl)-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide
CID 81111564
N-[2-(dimethylamino)-2-oxoethyl]-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81111802
2-(3-hydroxyprop-1-ynyl)-5-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 81112176
N-(2-cyclopropylethyl)-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide
CID 81111580
2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(2-methylcyclopentyl)benzamide
CID 81112587
3-amino-6-methyl-N-(thiolan-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 107298626
2-fluoro-5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-ylmethyl)benzamide
CID 107297902
2-(3-hydroxyprop-1-ynyl)-5-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzamide
CID 106376081
N-(3-ethylpentan-3-yl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81111472
N-cyclopentyl-2-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide
CID 81111346

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(thiolan-3-ylmethyl)benzamide?
The IUPAC name of 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(thiolan-3-ylmethyl)benzamide (CID 107297862) is 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(thiolan-3-ylmethyl)benzamide.
What is the SMILES notation for 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(thiolan-3-ylmethyl)benzamide?
The canonical SMILES for 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(thiolan-3-ylmethyl)benzamide is Cc1ccc(C#CCO)c(C(=O)NCC2CCSC2)c1.
What is the InChIKey of 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(thiolan-3-ylmethyl)benzamide?
The InChIKey is QKEKBDQTMLEGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-12-4-5-14(3-2-7-18)15(9-12)16(19)17-10-13-6-8-20-11-13/h4-5,9,13,18H,6-8,10-11H2,1H3,(H,17,19).
What are the key properties of 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(thiolan-3-ylmethyl)benzamide?
2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(thiolan-3-ylmethyl)benzamide has a molecular weight of 289.40 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(thiolan-3-ylmethyl)benzamide is sourced from PubChem (CID 107297862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).