(3,4-dimethylpiperazin-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone

C14H18N2O2S — CID 63797704

IUPAC(3,4-dimethylpiperazin-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
SMILESCC1CN(C(=O)c2sccc2C#CCO)CCN1C
InChIInChI=1S/C14H18N2O2S/c1-11-10-16(7-6-15(11)2)14(18)13-12(4-3-8-17)5-9-19-13/h5,9,11,17H,6-8,10H2,1-2H3
InChIKeyRLSDMEDPOYQLFN-UHFFFAOYSA-N
MW278.38 g/mol
LogP0.87
Rot. Bonds1

About (3,4-dimethylpiperazin-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone

(3,4-dimethylpiperazin-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone (PubChem CID 63797704) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is (3,4-dimethylpiperazin-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethylpiperazin-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
PubChem CID63797704
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name(3,4-dimethylpiperazin-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
SMILESCC1CN(C(=O)c2sccc2C#CCO)CCN1C
InChIInChI=1S/C14H18N2O2S/c1-11-10-16(7-6-15(11)2)14(18)13-12(4-3-8-17)5-9-19-13/h5,9,11,17H,6-8,10H2,1-2H3
InChIKeyRLSDMEDPOYQLFN-UHFFFAOYSA-N
XLogP0.87
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 50.87
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

(4-ethyl-3-methylpiperazin-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 63797863
[4-(cyclopropylmethyl)piperazin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 63797814
[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 55238777
N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63897685
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 102786923
4-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]piperazin-2-one
CID 63798114
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-(3-hydroxyprop-1-ynyl)-N-(2-methylcyclopropyl)thiophene-2-carboxamide
CID 63797837
[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107394282
[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(4-propylpiperazin-1-yl)methanone
CID 63799505
[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103537061

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylpiperazin-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone?
The IUPAC name of (3,4-dimethylpiperazin-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone (CID 63797704) is (3,4-dimethylpiperazin-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone.
What is the SMILES notation for (3,4-dimethylpiperazin-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone?
The canonical SMILES for (3,4-dimethylpiperazin-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone is CC1CN(C(=O)c2sccc2C#CCO)CCN1C.
What is the InChIKey of (3,4-dimethylpiperazin-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone?
The InChIKey is RLSDMEDPOYQLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-11-10-16(7-6-15(11)2)14(18)13-12(4-3-8-17)5-9-19-13/h5,9,11,17H,6-8,10H2,1-2H3.
What are the key properties of (3,4-dimethylpiperazin-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone?
(3,4-dimethylpiperazin-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone has a molecular weight of 278.38 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylpiperazin-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone is sourced from PubChem (CID 63797704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).