[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]-(4-propylpiperazin-1-yl)methanone

C16H22N2O2S — CID 79975418

IUPAC[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]-(4-propylpiperazin-1-yl)methanone
SMILESCCCN1CCN(C(=O)c2cc(C)c(C#CCO)s2)CC1
InChIInChI=1S/C16H22N2O2S/c1-3-6-17-7-9-18(10-8-17)16(20)15-12-13(2)14(21-15)5-4-11-19/h12,19H,3,6-11H2,1-2H3
InChIKeyXRMWOBNXNBLPGT-UHFFFAOYSA-N
MW306.43 g/mol
LogP1.57
Rot. Bonds3

About [5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]-(4-propylpiperazin-1-yl)methanone

[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]-(4-propylpiperazin-1-yl)methanone (PubChem CID 79975418) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is [5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]-(4-propylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]-(4-propylpiperazin-1-yl)methanone
PubChem CID79975418
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]-(4-propylpiperazin-1-yl)methanone
SMILESCCCN1CCN(C(=O)c2cc(C)c(C#CCO)s2)CC1
InChIInChI=1S/C16H22N2O2S/c1-3-6-17-7-9-18(10-8-17)16(20)15-12-13(2)14(21-15)5-4-11-19/h12,19H,3,6-11H2,1-2H3
InChIKeyXRMWOBNXNBLPGT-UHFFFAOYSA-N
XLogP1.57
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of [5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]-(4-propylpiperazin-1-yl)methanone?
The IUPAC name of [5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]-(4-propylpiperazin-1-yl)methanone (CID 79975418) is [5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]-(4-propylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]-(4-propylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]-(4-propylpiperazin-1-yl)methanone is CCCN1CCN(C(=O)c2cc(C)c(C#CCO)s2)CC1.
What is the InChIKey of [5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]-(4-propylpiperazin-1-yl)methanone?
The InChIKey is XRMWOBNXNBLPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-3-6-17-7-9-18(10-8-17)16(20)15-12-13(2)14(21-15)5-4-11-19/h12,19H,3,6-11H2,1-2H3.
What are the key properties of [5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]-(4-propylpiperazin-1-yl)methanone?
[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]-(4-propylpiperazin-1-yl)methanone has a molecular weight of 306.43 g/mol, XLogP of 1.57, 3 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)-4-methylthiophen-2-yl]-(4-propylpiperazin-1-yl)methanone is sourced from PubChem (CID 79975418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).