5-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-methylthiophene-2-carboxamide

C16H25N3OS — CID 79976618

IUPAC5-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NCC(C)(C)CN(C)C)sc1C#CCN
InChIInChI=1S/C16H25N3OS/c1-12-9-14(21-13(12)7-6-8-17)15(20)18-10-16(2,3)11-19(4)5/h9H,8,10-11,17H2,1-5H3,(H,18,20)
InChIKeyOAFZVHKDMXOGSK-UHFFFAOYSA-N
MW307.46 g/mol
LogP1.68
Rot. Bonds5

About 5-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-methylthiophene-2-carboxamide

5-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-methylthiophene-2-carboxamide (PubChem CID 79976618) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-methylthiophene-2-carboxamide
PubChem CID79976618
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name5-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NCC(C)(C)CN(C)C)sc1C#CCN
InChIInChI=1S/C16H25N3OS/c1-12-9-14(21-13(12)7-6-8-17)15(20)18-10-16(2,3)11-19(4)5/h9H,8,10-11,17H2,1-5H3,(H,18,20)
InChIKeyOAFZVHKDMXOGSK-UHFFFAOYSA-N
XLogP1.68
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-aminoprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylthiophene-2-carboxamide
CID 104764946
5-(3-aminoprop-1-ynyl)-4-methyl-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide
CID 79990588
ethyl 3-[[5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate
CID 79990765
5-(3-aminoprop-1-ynyl)-N-(3-ethylpentan-3-yl)-4-methylthiophene-2-carboxamide
CID 79990424
5-(3-aminoprop-1-ynyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methylthiophene-2-carboxamide
CID 79998550
5-(3-aminoprop-1-ynyl)-N-(2-cyclopentylethyl)-4-methylthiophene-2-carboxamide
CID 79990485
5-(3-aminoprop-1-ynyl)-N-(4-methoxybutyl)-4-methylthiophene-2-carboxamide
CID 79990221
5-(3-aminoprop-1-ynyl)-4-methyl-N-(4-methylpentyl)thiophene-2-carboxamide
CID 79990142
5-(3-aminoprop-1-ynyl)-N-(2,2-dicyclopropylethyl)-4-methylthiophene-2-carboxamide
CID 79998554
N-(3-amino-2,2-dimethyl-3-oxopropyl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
CID 106279776
5-(3-aminoprop-1-ynyl)-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-2-carboxamide
CID 79989479
5-(3-aminoprop-1-ynyl)-N-cyclopentyl-4-methylthiophene-2-carboxamide
CID 79989786

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-methylthiophene-2-carboxamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-methylthiophene-2-carboxamide (CID 79976618) is 5-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-methylthiophene-2-carboxamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-methylthiophene-2-carboxamide is Cc1cc(C(=O)NCC(C)(C)CN(C)C)sc1C#CCN.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-methylthiophene-2-carboxamide?
The InChIKey is OAFZVHKDMXOGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-12-9-14(21-13(12)7-6-8-17)15(20)18-10-16(2,3)11-19(4)5/h9H,8,10-11,17H2,1-5H3,(H,18,20).
What are the key properties of 5-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-methylthiophene-2-carboxamide?
5-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-methylthiophene-2-carboxamide has a molecular weight of 307.46 g/mol, XLogP of 1.68, 5 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)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 79976618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).