3-[5-[[(2R)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol

C18H26N2OS — CID 99931189

IUPAC3-[5-[[(2R)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(CN2CCCC[C@@H]2CN2CCCC2)s1
InChIInChI=1S/C18H26N2OS/c21-13-5-7-17-8-9-18(22-17)15-20-12-2-1-6-16(20)14-19-10-3-4-11-19/h8-9,16,21H,1-4,6,10-15H2/t16-/m1/s1
InChIKeyWBZZKAYIOQLGRH-MRXNPFEDSA-N
MW318.49 g/mol
LogP2.54
Rot. Bonds4

About 3-[5-[[(2R)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol

3-[5-[[(2R)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol (PubChem CID 99931189) has the molecular formula C18H26N2OS and a molecular weight of 318.49 g/mol. Its IUPAC name is 3-[5-[[(2R)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[(2R)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
PubChem CID99931189
Molecular FormulaC18H26N2OS
Molecular Weight318.49 g/mol
Exact Mass318.18
IUPAC Name3-[5-[[(2R)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(CN2CCCC[C@@H]2CN2CCCC2)s1
InChIInChI=1S/C18H26N2OS/c21-13-5-7-17-8-9-18(22-17)15-20-12-2-1-6-16(20)14-19-10-3-4-11-19/h8-9,16,21H,1-4,6,10-15H2/t16-/m1/s1
InChIKeyWBZZKAYIOQLGRH-MRXNPFEDSA-N
XLogP2.54
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 52.54
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-(5-{[3-(2-Hydroxyethyl)-4-(3-methyl-2-buten-1-yl)-1-piperazinyl]methyl}-2-thienyl)-2-methyl-3-butyn-2-ol
CID 16188564
4-(5-{[3-(2-Hydroxyethyl)-4-isopropylpiperazin-1-yl]methyl}-2-thienyl)-2-methylbut-3-yn-2-ol
CID 16188975
2-{1-Isobutyl-4-[(5-methyl-2-thienyl)methyl]piperazin-2-yl}ethanol
CID 16191481
2-[1-Isopropyl-4-(2-thienylmethyl)piperazin-2-yl]ethanol
CID 16191533
2-{1-Cyclopentyl-4-[(5-methyl-2-thienyl)methyl]-2-piperazinyl}ethanol
CID 16190315
2-{1-(3-Methyl-2-buten-1-yl)-4-[(5-methyl-2-thienyl)methyl]-2-piperazinyl}ethanol
CID 16190877
4-(5-{[3-(2-Hydroxyethyl)-4-(3-methylbutyl)-1-piperazinyl]methyl}-2-thienyl)-2-methyl-3-butyn-2-ol
CID 16190126
4-(5-{[3-(2-Hydroxyethyl)-4-(1-isopropyl-4-piperidinyl)-1-piperazinyl]methyl}-2-thienyl)-2-methyl-3-butyn-2-ol
CID 16190686
2-{1-(3-Methylbutyl)-4-[(5-methyl-2-thienyl)methyl]-2-piperazinyl}ethanol
CID 16190997
4-(5-{[4-Cyclohexyl-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-2-thienyl)-2-methyl-3-butyn-2-ol
CID 16191794
(3R,4R)-4-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-pyrrolidin-1-ylpiperidin-4-ol
CID 87053298
4-Methyl-1-[(5-methylthiophen-2-yl)methyl]-3-pyrrolidin-1-ylpiperidin-4-ol
CID 156601737

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(2R)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[(2R)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol (CID 99931189) is 3-[5-[[(2R)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[[(2R)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[(2R)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol is OCC#Cc1ccc(CN2CCCC[C@@H]2CN2CCCC2)s1.
What is the InChIKey of 3-[5-[[(2R)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The InChIKey is WBZZKAYIOQLGRH-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H26N2OS/c21-13-5-7-17-8-9-18(22-17)15-20-12-2-1-6-16(20)14-19-10-3-4-11-19/h8-9,16,21H,1-4,6,10-15H2/t16-/m1/s1.
What are the key properties of 3-[5-[[(2R)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol?
3-[5-[[(2R)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol has a molecular weight of 318.49 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(2R)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 99931189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).