5-(3-aminoprop-1-ynyl)-4-methyl-N-[(1-methylpiperidin-3-yl)methyl]thiophene-2-carboxamide

C16H23N3OS — CID 79998276

IUPAC5-(3-aminoprop-1-ynyl)-4-methyl-N-[(1-methylpiperidin-3-yl)methyl]thiophene-2-carboxamide
SMILESCc1cc(C(=O)NCC2CCCN(C)C2)sc1C#CCN
InChIInChI=1S/C16H23N3OS/c1-12-9-15(21-14(12)6-3-7-17)16(20)18-10-13-5-4-8-19(2)11-13/h9,13H,4-5,7-8,10-11,17H2,1-2H3,(H,18,20)
InChIKeyJTMJAFKFZIFOIN-UHFFFAOYSA-N
MW305.45 g/mol
LogP1.44
Rot. Bonds3

About 5-(3-aminoprop-1-ynyl)-4-methyl-N-[(1-methylpiperidin-3-yl)methyl]thiophene-2-carboxamide

5-(3-aminoprop-1-ynyl)-4-methyl-N-[(1-methylpiperidin-3-yl)methyl]thiophene-2-carboxamide (PubChem CID 79998276) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-4-methyl-N-[(1-methylpiperidin-3-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-4-methyl-N-[(1-methylpiperidin-3-yl)methyl]thiophene-2-carboxamide
PubChem CID79998276
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name5-(3-aminoprop-1-ynyl)-4-methyl-N-[(1-methylpiperidin-3-yl)methyl]thiophene-2-carboxamide
SMILESCc1cc(C(=O)NCC2CCCN(C)C2)sc1C#CCN
InChIInChI=1S/C16H23N3OS/c1-12-9-15(21-14(12)6-3-7-17)16(20)18-10-13-5-4-8-19(2)11-13/h9,13H,4-5,7-8,10-11,17H2,1-2H3,(H,18,20)
InChIKeyJTMJAFKFZIFOIN-UHFFFAOYSA-N
XLogP1.44
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-4-methyl-N-[(1-methylpiperidin-3-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-4-methyl-N-[(1-methylpiperidin-3-yl)methyl]thiophene-2-carboxamide (CID 79998276) is 5-(3-aminoprop-1-ynyl)-4-methyl-N-[(1-methylpiperidin-3-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-4-methyl-N-[(1-methylpiperidin-3-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-4-methyl-N-[(1-methylpiperidin-3-yl)methyl]thiophene-2-carboxamide is Cc1cc(C(=O)NCC2CCCN(C)C2)sc1C#CCN.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-4-methyl-N-[(1-methylpiperidin-3-yl)methyl]thiophene-2-carboxamide?
The InChIKey is JTMJAFKFZIFOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-12-9-15(21-14(12)6-3-7-17)16(20)18-10-13-5-4-8-19(2)11-13/h9,13H,4-5,7-8,10-11,17H2,1-2H3,(H,18,20).
What are the key properties of 5-(3-aminoprop-1-ynyl)-4-methyl-N-[(1-methylpiperidin-3-yl)methyl]thiophene-2-carboxamide?
5-(3-aminoprop-1-ynyl)-4-methyl-N-[(1-methylpiperidin-3-yl)methyl]thiophene-2-carboxamide has a molecular weight of 305.45 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-4-methyl-N-[(1-methylpiperidin-3-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 79998276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).