N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide

C15H21N3O2S — CID 63897685

IUPACN-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
SMILESCN1CCN(C)C(CNC(=O)c2sccc2C#CCO)C1
InChIInChI=1S/C15H21N3O2S/c1-17-6-7-18(2)13(11-17)10-16-15(20)14-12(4-3-8-19)5-9-21-14/h5,9,13,19H,6-8,10-11H2,1-2H3,(H,16,20)
InChIKeyDNKHZOUNVHXLSH-UHFFFAOYSA-N
MW307.42 g/mol
LogP0.07
Rot. Bonds3

About N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide

N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide (PubChem CID 63897685) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
PubChem CID63897685
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC NameN-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
SMILESCN1CCN(C)C(CNC(=O)c2sccc2C#CCO)C1
InChIInChI=1S/C15H21N3O2S/c1-17-6-7-18(2)13(11-17)10-16-15(20)14-12(4-3-8-19)5-9-21-14/h5,9,13,19H,6-8,10-11H2,1-2H3,(H,16,20)
InChIKeyDNKHZOUNVHXLSH-UHFFFAOYSA-N
XLogP0.07
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]thiophene-2-carboxamide
CID 129486680
N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 55238972
(3,4-dimethylpiperazin-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 63797704
3-(3-hydroxyprop-1-ynyl)-N-(2-methylcyclopropyl)thiophene-2-carboxamide
CID 63797837
3-(3-hydroxyprop-1-ynyl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide
CID 63796233
N-[2-(dimethylcarbamoylamino)ethyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 83115570
3-(3-hydroxyprop-1-ynyl)-N-(1-methyl-6-oxopiperidin-3-yl)thiophene-2-carboxamide
CID 64668058
3-(3-aminoprop-1-ynyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide
CID 63801457
N-[2-(dimethylamino)propyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63796281
3-(4-hydroxybut-1-ynyl)-N-(1-methylpiperidin-3-yl)thiophene-2-carboxamide
CID 63796588
3-(3-hydroxyprop-1-ynyl)-N-[2-(2-methoxyethoxy)ethyl]thiophene-2-carboxamide
CID 63796096
N-[3-(cyclopropylamino)-3-oxopropyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 79395346

Frequently Asked Questions

What is the IUPAC name of N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide?
The IUPAC name of N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide (CID 63897685) is N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide?
The canonical SMILES for N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide is CN1CCN(C)C(CNC(=O)c2sccc2C#CCO)C1.
What is the InChIKey of N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide?
The InChIKey is DNKHZOUNVHXLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-17-6-7-18(2)13(11-17)10-16-15(20)14-12(4-3-8-19)5-9-21-14/h5,9,13,19H,6-8,10-11H2,1-2H3,(H,16,20).
What are the key properties of N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide?
N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide has a molecular weight of 307.42 g/mol, XLogP of 0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide is sourced from PubChem (CID 63897685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).