5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-phenylethynyl)-1,3-thiazole

C18H20N2OS — CID 58227463

IUPAC5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-phenylethynyl)-1,3-thiazole
SMILESCOC[C@H]1CCCN1Cc1cnc(C#Cc2ccccc2)s1
InChIInChI=1S/C18H20N2OS/c1-21-14-16-8-5-11-20(16)13-17-12-19-18(22-17)10-9-15-6-3-2-4-7-15/h2-4,6-7,12,16H,5,8,11,13-14H2,1H3/t16-/m1/s1
InChIKeyZNWJHKNFMSYWCI-MRXNPFEDSA-N
MW312.44 g/mol
LogP3.15
Rot. Bonds4

About 5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-phenylethynyl)-1,3-thiazole

5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-phenylethynyl)-1,3-thiazole (PubChem CID 58227463) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-phenylethynyl)-1,3-thiazole.

Molecular Properties

Compound Name5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-phenylethynyl)-1,3-thiazole
PubChem CID58227463
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-phenylethynyl)-1,3-thiazole
SMILESCOC[C@H]1CCCN1Cc1cnc(C#Cc2ccccc2)s1
InChIInChI=1S/C18H20N2OS/c1-21-14-16-8-5-11-20(16)13-17-12-19-18(22-17)10-9-15-6-3-2-4-7-15/h2-4,6-7,12,16H,5,8,11,13-14H2,1H3/t16-/m1/s1
InChIKeyZNWJHKNFMSYWCI-MRXNPFEDSA-N
XLogP3.15
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.15
H-Bond Donors ≤ 50
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-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-phenylethynyl)-1,3-thiazole?
The IUPAC name of 5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-phenylethynyl)-1,3-thiazole (CID 58227463) is 5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-phenylethynyl)-1,3-thiazole.
What is the SMILES notation for 5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-phenylethynyl)-1,3-thiazole?
The canonical SMILES for 5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-phenylethynyl)-1,3-thiazole is COC[C@H]1CCCN1Cc1cnc(C#Cc2ccccc2)s1.
What is the InChIKey of 5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-phenylethynyl)-1,3-thiazole?
The InChIKey is ZNWJHKNFMSYWCI-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-21-14-16-8-5-11-20(16)13-17-12-19-18(22-17)10-9-15-6-3-2-4-7-15/h2-4,6-7,12,16H,5,8,11,13-14H2,1H3/t16-/m1/s1.
What are the key properties of 5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-phenylethynyl)-1,3-thiazole?
5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-phenylethynyl)-1,3-thiazole has a molecular weight of 312.44 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-phenylethynyl)-1,3-thiazole is sourced from PubChem (CID 58227463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).