3-[5-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol

C16H23N3O3S2 — CID 131907404

IUPAC3-[5-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESO=S(=O)(N1CCCC1)N1CCN(Cc2cc(C#CCO)cs2)CC1
InChIInChI=1S/C16H23N3O3S2/c20-11-3-4-15-12-16(23-14-15)13-17-7-9-19(10-8-17)24(21,22)18-5-1-2-6-18/h12,14,20H,1-2,5-11,13H2
InChIKeyRKXXNBICGKQXKP-UHFFFAOYSA-N
MW369.51 g/mol
LogP0.55
Rot. Bonds4

About 3-[5-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol

3-[5-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 131907404) has the molecular formula C16H23N3O3S2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 3-[5-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol
PubChem CID131907404
Molecular FormulaC16H23N3O3S2
Molecular Weight369.51 g/mol
Exact Mass369.12
IUPAC Name3-[5-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESO=S(=O)(N1CCCC1)N1CCN(Cc2cc(C#CCO)cs2)CC1
InChIInChI=1S/C16H23N3O3S2/c20-11-3-4-15-12-16(23-14-15)13-17-7-9-19(10-8-17)24(21,22)18-5-1-2-6-18/h12,14,20H,1-2,5-11,13H2
InChIKeyRKXXNBICGKQXKP-UHFFFAOYSA-N
XLogP0.55
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-1-carboxylate
CID 107877674
3-[5-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 131900463
3-[5-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 164636856
3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103552231
3-[5-[[2-(hydroxymethyl)morpholin-4-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 81219294
3-[5-[[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 131909002
3-[5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 56754023
N-[1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidin-4-yl]-N-phenylpropanamide
CID 131917297
1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-5,5-dimethylazepan-2-one
CID 65284486
(3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-morpholin-4-ylpiperidin-3-ol
CID 28768593
4-[5-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol
CID 55249794
4-(3-hydroxyprop-1-ynyl)-2-[[methyl(methylsulfamoyl)amino]methyl]thiophene
CID 114811900

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol (CID 131907404) is 3-[5-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol is O=S(=O)(N1CCCC1)N1CCN(Cc2cc(C#CCO)cs2)CC1.
What is the InChIKey of 3-[5-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is RKXXNBICGKQXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S2/c20-11-3-4-15-12-16(23-14-15)13-17-7-9-19(10-8-17)24(21,22)18-5-1-2-6-18/h12,14,20H,1-2,5-11,13H2.
What are the key properties of 3-[5-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol?
3-[5-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 369.51 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 131907404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).