3-[5-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol

C16H22N2O3S2 — CID 77092150

IUPAC3-[5-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESO=S1(=O)CCC(N2CCN(Cc3ccc(C#CCO)s3)CC2)C1
InChIInChI=1S/C16H22N2O3S2/c19-10-1-2-15-3-4-16(22-15)12-17-6-8-18(9-7-17)14-5-11-23(20,21)13-14/h3-4,14,19H,5-13H2
InChIKeyGZCFDHNXWQGKQQ-UHFFFAOYSA-N
MW354.50 g/mol
LogP0.40
Rot. Bonds3

About 3-[5-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol

3-[5-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol (PubChem CID 77092150) has the molecular formula C16H22N2O3S2 and a molecular weight of 354.50 g/mol. Its IUPAC name is 3-[5-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
PubChem CID77092150
Molecular FormulaC16H22N2O3S2
Molecular Weight354.50 g/mol
Exact Mass354.11
IUPAC Name3-[5-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESO=S1(=O)CCC(N2CCN(Cc3ccc(C#CCO)s3)CC2)C1
InChIInChI=1S/C16H22N2O3S2/c19-10-1-2-15-3-4-16(22-15)12-17-6-8-18(9-7-17)14-5-11-23(20,21)13-14/h3-4,14,19H,5-13H2
InChIKeyGZCFDHNXWQGKQQ-UHFFFAOYSA-N
XLogP0.40
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 99944965
3-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)thiophen-2-yl]prop-2-yn-1-ol
CID 79934808
3-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 62994511
3-[5-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 82691520
3-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)thiophen-2-yl]prop-2-yn-1-amine
CID 79935633
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,1-dioxothiolane-3-carboxamide
CID 64905801
3-[5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 74246113
(4S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylazepan-4-ol
CID 99930521
(3R)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 8971441
3-[5-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)thiophen-2-yl]prop-2-yn-1-ol
CID 56893045
(1S,5R)-6-(cyclobutylmethyl)-3-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72864087
1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpiperazine-2,3-dione
CID 55157781

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol (CID 77092150) is 3-[5-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol is O=S1(=O)CCC(N2CCN(Cc3ccc(C#CCO)s3)CC2)C1.
What is the InChIKey of 3-[5-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The InChIKey is GZCFDHNXWQGKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S2/c19-10-1-2-15-3-4-16(22-15)12-17-6-8-18(9-7-17)14-5-11-23(20,21)13-14/h3-4,14,19H,5-13H2.
What are the key properties of 3-[5-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol?
3-[5-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol has a molecular weight of 354.50 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 77092150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).