[4-(cyclopropylmethyl)piperazin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone

C16H20N2O2S — CID 63797814

IUPAC[4-(cyclopropylmethyl)piperazin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
SMILESO=C(c1sccc1C#CCO)N1CCN(CC2CC2)CC1
InChIInChI=1S/C16H20N2O2S/c19-10-1-2-14-5-11-21-15(14)16(20)18-8-6-17(7-9-18)12-13-3-4-13/h5,11,13,19H,3-4,6-10,12H2
InChIKeyPYPFGDWMQVHMJG-UHFFFAOYSA-N
MW304.42 g/mol
LogP1.26
Rot. Bonds3

About [4-(cyclopropylmethyl)piperazin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone

[4-(cyclopropylmethyl)piperazin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone (PubChem CID 63797814) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is [4-(cyclopropylmethyl)piperazin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-(cyclopropylmethyl)piperazin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
PubChem CID63797814
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name[4-(cyclopropylmethyl)piperazin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
SMILESO=C(c1sccc1C#CCO)N1CCN(CC2CC2)CC1
InChIInChI=1S/C16H20N2O2S/c19-10-1-2-14-5-11-21-15(14)16(20)18-8-6-17(7-9-18)12-13-3-4-13/h5,11,13,19H,3-4,6-10,12H2
InChIKeyPYPFGDWMQVHMJG-UHFFFAOYSA-N
XLogP1.26
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 51.26
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

(3,4-dimethylpiperazin-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 63797704
[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 63798506
(4-ethyl-3-methylpiperazin-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 63797863
[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone
CID 63799334
[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 55238777
4-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]piperazin-2-one
CID 63798114
[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(4-propylpiperazin-1-yl)methanone
CID 63799505
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 102786923
1-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide
CID 55240496
(2-ethylazepan-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 104691234
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methanone
CID 115561139
[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107394282

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylmethyl)piperazin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone?
The IUPAC name of [4-(cyclopropylmethyl)piperazin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone (CID 63797814) is [4-(cyclopropylmethyl)piperazin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone.
What is the SMILES notation for [4-(cyclopropylmethyl)piperazin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone?
The canonical SMILES for [4-(cyclopropylmethyl)piperazin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone is O=C(c1sccc1C#CCO)N1CCN(CC2CC2)CC1.
What is the InChIKey of [4-(cyclopropylmethyl)piperazin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone?
The InChIKey is PYPFGDWMQVHMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c19-10-1-2-14-5-11-21-15(14)16(20)18-8-6-17(7-9-18)12-13-3-4-13/h5,11,13,19H,3-4,6-10,12H2.
What are the key properties of [4-(cyclopropylmethyl)piperazin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone?
[4-(cyclopropylmethyl)piperazin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone has a molecular weight of 304.42 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylmethyl)piperazin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone is sourced from PubChem (CID 63797814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).