3-(3-aminoprop-1-ynyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide

C17H18N2OS — CID 65245267

IUPAC3-(3-aminoprop-1-ynyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide
SMILESCc1cc(CNC(=O)c2cccc(C#CCN)c2)sc1C
InChIInChI=1S/C17H18N2OS/c1-12-9-16(21-13(12)2)11-19-17(20)15-7-3-5-14(10-15)6-4-8-18/h3,5,7,9-10H,8,11,18H2,1-2H3,(H,19,20)
InChIKeyARTAQPFPHJWMHC-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.61
Rot. Bonds3

About 3-(3-aminoprop-1-ynyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide

3-(3-aminoprop-1-ynyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide (PubChem CID 65245267) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide
PubChem CID65245267
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name3-(3-aminoprop-1-ynyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide
SMILESCc1cc(CNC(=O)c2cccc(C#CCN)c2)sc1C
InChIInChI=1S/C17H18N2OS/c1-12-9-16(21-13(12)2)11-19-17(20)15-7-3-5-14(10-15)6-4-8-18/h3,5,7,9-10H,8,11,18H2,1-2H3,(H,19,20)
InChIKeyARTAQPFPHJWMHC-UHFFFAOYSA-N
XLogP2.61
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.61
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

3-(3-aminoprop-1-ynyl)-N-(thiophen-2-ylmethyl)benzamide
CID 60821661
5-(3-aminoprop-1-ynyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methylthiophene-2-carboxamide
CID 79998550
N-[(4,5-dimethylthiophen-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide
CID 65245893
3-(3-aminoprop-1-ynyl)-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102907703
4-cyano-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide
CID 65243956
4-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-3-hydroxybenzamide
CID 107075489
3-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methoxybenzamide
CID 65241851
3-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-fluorobenzamide
CID 65241104
N-(4-amino-4-oxobutyl)-3-(3-aminoprop-1-ynyl)benzamide
CID 60865430
N-[(4,5-dimethylthiophen-2-yl)methyl]-4-hydrazinylbenzamide
CID 65245855
2-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-methylbenzamide
CID 65241605
3-(3-aminoprop-1-ynyl)-N-(1-methylcyclobutyl)benzamide
CID 113485892

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide (CID 65245267) is 3-(3-aminoprop-1-ynyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide is Cc1cc(CNC(=O)c2cccc(C#CCN)c2)sc1C.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide?
The InChIKey is ARTAQPFPHJWMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-12-9-16(21-13(12)2)11-19-17(20)15-7-3-5-14(10-15)6-4-8-18/h3,5,7,9-10H,8,11,18H2,1-2H3,(H,19,20).
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide?
3-(3-aminoprop-1-ynyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide has a molecular weight of 298.41 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide is sourced from PubChem (CID 65245267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).