(2-benzyl-1,3-thiazol-4-yl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone

C18H22N2O2S — CID 70772574

IUPAC(2-benzyl-1,3-thiazol-4-yl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone
SMILESCC1(C)CN(C(=O)c2csc(Cc3ccccc3)n2)CC1(C)O
InChIInChI=1S/C18H22N2O2S/c1-17(2)11-20(12-18(17,3)22)16(21)14-10-23-15(19-14)9-13-7-5-4-6-8-13/h4-8,10,22H,9,11-12H2,1-3H3
InChIKeyJCCRWZQPHGNDLV-UHFFFAOYSA-N
MW330.45 g/mol
LogP2.97
Rot. Bonds3

About (2-benzyl-1,3-thiazol-4-yl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone

(2-benzyl-1,3-thiazol-4-yl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone (PubChem CID 70772574) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is (2-benzyl-1,3-thiazol-4-yl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-benzyl-1,3-thiazol-4-yl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone
PubChem CID70772574
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name(2-benzyl-1,3-thiazol-4-yl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone
SMILESCC1(C)CN(C(=O)c2csc(Cc3ccccc3)n2)CC1(C)O
InChIInChI=1S/C18H22N2O2S/c1-17(2)11-20(12-18(17,3)22)16(21)14-10-23-15(19-14)9-13-7-5-4-6-8-13/h4-8,10,22H,9,11-12H2,1-3H3
InChIKeyJCCRWZQPHGNDLV-UHFFFAOYSA-N
XLogP2.97
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-benzyl-1,3-thiazol-4-yl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone?
The IUPAC name of (2-benzyl-1,3-thiazol-4-yl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone (CID 70772574) is (2-benzyl-1,3-thiazol-4-yl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-benzyl-1,3-thiazol-4-yl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone?
The canonical SMILES for (2-benzyl-1,3-thiazol-4-yl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone is CC1(C)CN(C(=O)c2csc(Cc3ccccc3)n2)CC1(C)O.
What is the InChIKey of (2-benzyl-1,3-thiazol-4-yl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone?
The InChIKey is JCCRWZQPHGNDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-17(2)11-20(12-18(17,3)22)16(21)14-10-23-15(19-14)9-13-7-5-4-6-8-13/h4-8,10,22H,9,11-12H2,1-3H3.
What are the key properties of (2-benzyl-1,3-thiazol-4-yl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone?
(2-benzyl-1,3-thiazol-4-yl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone has a molecular weight of 330.45 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-1,3-thiazol-4-yl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 70772574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).