[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone

C16H20N2O2S — CID 102784796

IUPAC[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone
SMILESCC1CCN(C(=O)C2CSC(c3ccccc3)=N2)C1CO
InChIInChI=1S/C16H20N2O2S/c1-11-7-8-18(14(11)9-19)16(20)13-10-21-15(17-13)12-5-3-2-4-6-12/h2-6,11,13-14,19H,7-10H2,1H3
InChIKeyFGKFWZDIHVMWFR-UHFFFAOYSA-N
MW304.41 g/mol
LogP1.78
Rot. Bonds3

About [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone

[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone (PubChem CID 102784796) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone
PubChem CID102784796
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone
SMILESCC1CCN(C(=O)C2CSC(c3ccccc3)=N2)C1CO
InChIInChI=1S/C16H20N2O2S/c1-11-7-8-18(14(11)9-19)16(20)13-10-21-15(17-13)12-5-3-2-4-6-12/h2-6,11,13-14,19H,7-10H2,1H3
InChIKeyFGKFWZDIHVMWFR-UHFFFAOYSA-N
XLogP1.78
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone?
The IUPAC name of [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone (CID 102784796) is [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone is CC1CCN(C(=O)C2CSC(c3ccccc3)=N2)C1CO.
What is the InChIKey of [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone?
The InChIKey is FGKFWZDIHVMWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-11-7-8-18(14(11)9-19)16(20)13-10-21-15(17-13)12-5-3-2-4-6-12/h2-6,11,13-14,19H,7-10H2,1H3.
What are the key properties of [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone?
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone has a molecular weight of 304.41 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 102784796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).