5-(3-hydroxyprop-1-ynyl)-N,4-dimethyl-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide

C16H22N2O2S — CID 79976121

IUPAC5-(3-hydroxyprop-1-ynyl)-N,4-dimethyl-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide
SMILESCc1cc(C(=O)N(C)C2CCN(C)CC2)sc1C#CCO
InChIInChI=1S/C16H22N2O2S/c1-12-11-15(21-14(12)5-4-10-19)16(20)18(3)13-6-8-17(2)9-7-13/h11,13,19H,6-10H2,1-3H3
InChIKeyIALUJWDFXYEDFD-UHFFFAOYSA-N
MW306.43 g/mol
LogP1.57
Rot. Bonds2

About 5-(3-hydroxyprop-1-ynyl)-N,4-dimethyl-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide

5-(3-hydroxyprop-1-ynyl)-N,4-dimethyl-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide (PubChem CID 79976121) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-ynyl)-N,4-dimethyl-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-ynyl)-N,4-dimethyl-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide
PubChem CID79976121
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name5-(3-hydroxyprop-1-ynyl)-N,4-dimethyl-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide
SMILESCc1cc(C(=O)N(C)C2CCN(C)CC2)sc1C#CCO
InChIInChI=1S/C16H22N2O2S/c1-12-11-15(21-14(12)5-4-10-19)16(20)18(3)13-6-8-17(2)9-7-13/h11,13,19H,6-10H2,1-3H3
InChIKeyIALUJWDFXYEDFD-UHFFFAOYSA-N
XLogP1.57
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cycloheptyl-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide
CID 79977994
N-cyclopropyl-N-(cyclopropylmethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79990462
N-cyclopentyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79976966
N-(3-hydroxypropyl)-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide
CID 114230671
5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(thiolan-3-yl)thiophene-2-carboxamide
CID 79989635
5-(3-hydroxyprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfanylethyl)thiophene-2-carboxamide
CID 112663391
5-(3-hydroxyprop-1-ynyl)-N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide
CID 79978062
N-ethyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79981931
N-(2-cyanopropyl)-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide
CID 79982105
1-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]piperidine-2-carboxamide
CID 79978488
1-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]pyrrolidine-2-carboxamide
CID 79982227
[3-(2-hydroxyethyl)piperidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone
CID 107228516

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyprop-1-ynyl)-N,4-dimethyl-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide?
The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-N,4-dimethyl-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide (CID 79976121) is 5-(3-hydroxyprop-1-ynyl)-N,4-dimethyl-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-N,4-dimethyl-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide?
The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-N,4-dimethyl-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide is Cc1cc(C(=O)N(C)C2CCN(C)CC2)sc1C#CCO.
What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-N,4-dimethyl-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide?
The InChIKey is IALUJWDFXYEDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-12-11-15(21-14(12)5-4-10-19)16(20)18(3)13-6-8-17(2)9-7-13/h11,13,19H,6-10H2,1-3H3.
What are the key properties of 5-(3-hydroxyprop-1-ynyl)-N,4-dimethyl-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide?
5-(3-hydroxyprop-1-ynyl)-N,4-dimethyl-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide has a molecular weight of 306.43 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyprop-1-ynyl)-N,4-dimethyl-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 79976121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).