4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide

C15H17NO2S — CID 60817498

IUPAC4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide
SMILESCN(C(=O)c1ccc(C#CCO)cc1)C1CCSC1
InChIInChI=1S/C15H17NO2S/c1-16(14-8-10-19-11-14)15(18)13-6-4-12(5-7-13)3-2-9-17/h4-7,14,17H,8-11H2,1H3
InChIKeyDTHSKTVUQABBHB-UHFFFAOYSA-N
MW275.37 g/mol
LogP1.61
Rot. Bonds2

About 4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide

4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide (PubChem CID 60817498) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide.

Molecular Properties

Compound Name4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide
PubChem CID60817498
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide
SMILESCN(C(=O)c1ccc(C#CCO)cc1)C1CCSC1
InChIInChI=1S/C15H17NO2S/c1-16(14-8-10-19-11-14)15(18)13-6-4-12(5-7-13)3-2-9-17/h4-7,14,17H,8-11H2,1H3
InChIKeyDTHSKTVUQABBHB-UHFFFAOYSA-N
XLogP1.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxycyclohexyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
CID 102635822
5-(3-aminoprop-1-ynyl)-N-methyl-N-(thiolan-3-yl)pyridine-2-carboxamide
CID 62960675
3-hydroxy-N,4-dimethyl-N-(thiolan-3-yl)benzamide
CID 43296951
3-bromo-N,4-dimethyl-N-(thiolan-3-yl)benzamide
CID 81471867
4-amino-3-fluoro-N-methyl-N-(thiolan-3-yl)benzamide
CID 62679843
3-amino-4-fluoro-N-methyl-N-(thiolan-3-yl)benzamide
CID 43437025
3-amino-4-chloro-N-methyl-N-(thiolan-3-yl)benzamide
CID 43296251
3-iodo-N-methyl-N-(thiolan-3-yl)benzamide
CID 55137571
N-cyclopropyl-5-(3-hydroxyprop-1-ynyl)-N-methylpyridine-3-carboxamide
CID 54974844
4-hydrazinyl-N,3-dimethyl-N-(thiolan-3-yl)benzamide
CID 63212671
N,3-dimethyl-4-(propylamino)-N-(thiolan-3-yl)benzamide
CID 63210524
4-amino-3,5-difluoro-N-methyl-N-(thiolan-3-yl)benzamide
CID 63187509

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide?
The IUPAC name of 4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide (CID 60817498) is 4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide.
What is the SMILES notation for 4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide?
The canonical SMILES for 4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide is CN(C(=O)c1ccc(C#CCO)cc1)C1CCSC1.
What is the InChIKey of 4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide?
The InChIKey is DTHSKTVUQABBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-16(14-8-10-19-11-14)15(18)13-6-4-12(5-7-13)3-2-9-17/h4-7,14,17H,8-11H2,1H3.
What are the key properties of 4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide?
4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide has a molecular weight of 275.37 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide is sourced from PubChem (CID 60817498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).