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

C16H20N2OS — CID 80586292

IUPAC5-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-2-ylmethyl)benzamide
SMILESCc1ccc(C#CCN)cc1C(=O)NCC1CCCS1
InChIInChI=1S/C16H20N2OS/c1-12-6-7-13(4-2-8-17)10-15(12)16(19)18-11-14-5-3-9-20-14/h6-7,10,14H,3,5,8-9,11,17H2,1H3,(H,18,19)
InChIKeyIZSHWCQKACPIDS-UHFFFAOYSA-N
MW288.42 g/mol
LogP1.93
Rot. Bonds3

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

5-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-2-ylmethyl)benzamide (PubChem CID 80586292) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-2-ylmethyl)benzamide
PubChem CID80586292
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name5-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-2-ylmethyl)benzamide
SMILESCc1ccc(C#CCN)cc1C(=O)NCC1CCCS1
InChIInChI=1S/C16H20N2OS/c1-12-6-7-13(4-2-8-17)10-15(12)16(19)18-11-14-5-3-9-20-14/h6-7,10,14H,3,5,8-9,11,17H2,1H3,(H,18,19)
InChIKeyIZSHWCQKACPIDS-UHFFFAOYSA-N
XLogP1.93
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 51.93
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-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide
CID 80586087
5-(3-aminoprop-1-ynyl)-N-cyclohexyl-2-methylbenzamide
CID 65310682
5-(3-aminoprop-1-ynyl)-2-methyl-N-propylbenzamide
CID 65310729
5-(3-aminoprop-1-ynyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzamide
CID 65310832
2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide
CID 80584238
3-(3-aminoprop-1-ynyl)-N-(thiolan-2-ylmethyl)thiophene-2-carboxamide
CID 80586271
5-(3-aminoprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-3-carboxamide
CID 80612685
5-(3-aminoprop-1-ynyl)-2-methyl-N-(oxan-4-yl)benzamide
CID 65310974
2-iodo-3-methyl-N-(thiolan-2-ylmethyl)benzamide
CID 103750051
5-(3-aminoprop-1-ynyl)-N-(3-ethylpentan-3-yl)-2-methylbenzamide
CID 65310396
5-(3-aminoprop-1-ynyl)-2-methyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 106383206
5-(3-aminoprop-1-ynyl)-2-methyl-N-(1-methylcyclopentyl)benzamide
CID 65310344

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-2-ylmethyl)benzamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-2-ylmethyl)benzamide (CID 80586292) is 5-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-2-ylmethyl)benzamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-2-ylmethyl)benzamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-2-ylmethyl)benzamide is Cc1ccc(C#CCN)cc1C(=O)NCC1CCCS1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-2-ylmethyl)benzamide?
The InChIKey is IZSHWCQKACPIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-12-6-7-13(4-2-8-17)10-15(12)16(19)18-11-14-5-3-9-20-14/h6-7,10,14H,3,5,8-9,11,17H2,1H3,(H,18,19).
What are the key properties of 5-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-2-ylmethyl)benzamide?
5-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-2-ylmethyl)benzamide has a molecular weight of 288.42 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-2-ylmethyl)benzamide is sourced from PubChem (CID 80586292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).