(3S,5S)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(hydroxymethyl)pyrrolidin-3-ol

C11H18N2O2S — CID 167764837

IUPAC(3S,5S)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(hydroxymethyl)pyrrolidin-3-ol
SMILESCc1nc(C)c(CN2C[C@@H](O)C[C@H]2CO)s1
InChIInChI=1S/C11H18N2O2S/c1-7-11(16-8(2)12-7)5-13-4-10(15)3-9(13)6-14/h9-10,14-15H,3-6H2,1-2H3/t9-,10-/m0/s1
InChIKeyJIRMJMKCNBLNOO-UWVGGRQHSA-N
MW242.34 g/mol
LogP0.69
Rot. Bonds3

About (3S,5S)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(hydroxymethyl)pyrrolidin-3-ol

(3S,5S)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(hydroxymethyl)pyrrolidin-3-ol (PubChem CID 167764837) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is (3S,5S)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(hydroxymethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5S)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(hydroxymethyl)pyrrolidin-3-ol
PubChem CID167764837
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name(3S,5S)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(hydroxymethyl)pyrrolidin-3-ol
SMILESCc1nc(C)c(CN2C[C@@H](O)C[C@H]2CO)s1
InChIInChI=1S/C11H18N2O2S/c1-7-11(16-8(2)12-7)5-13-4-10(15)3-9(13)6-14/h9-10,14-15H,3-6H2,1-2H3/t9-,10-/m0/s1
InChIKeyJIRMJMKCNBLNOO-UWVGGRQHSA-N
XLogP0.69
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(hydroxymethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,5S)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(hydroxymethyl)pyrrolidin-3-ol (CID 167764837) is (3S,5S)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(hydroxymethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,5S)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(hydroxymethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,5S)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(hydroxymethyl)pyrrolidin-3-ol is Cc1nc(C)c(CN2C[C@@H](O)C[C@H]2CO)s1.
What is the InChIKey of (3S,5S)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(hydroxymethyl)pyrrolidin-3-ol?
The InChIKey is JIRMJMKCNBLNOO-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-7-11(16-8(2)12-7)5-13-4-10(15)3-9(13)6-14/h9-10,14-15H,3-6H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of (3S,5S)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(hydroxymethyl)pyrrolidin-3-ol?
(3S,5S)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(hydroxymethyl)pyrrolidin-3-ol has a molecular weight of 242.34 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(hydroxymethyl)pyrrolidin-3-ol is sourced from PubChem (CID 167764837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).