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

C13H18N4O2S — CID 128968551

IUPAC(3R,5R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
SMILESCc1noc([C@H]2C[C@@H](O)CN2Cc2nc(C)c(C)s2)n1
InChIInChI=1S/C13H18N4O2S/c1-7-8(2)20-12(14-7)6-17-5-10(18)4-11(17)13-15-9(3)16-19-13/h10-11,18H,4-6H2,1-3H3/t10-,11-/m1/s1
InChIKeyVQLBGTBEBUWMNF-GHMZBOCLSA-N
MW294.38 g/mol
LogP1.76
Rot. Bonds3

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

(3R,5R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (PubChem CID 128968551) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is (3R,5R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
PubChem CID128968551
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name(3R,5R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
SMILESCc1noc([C@H]2C[C@@H](O)CN2Cc2nc(C)c(C)s2)n1
InChIInChI=1S/C13H18N4O2S/c1-7-8(2)20-12(14-7)6-17-5-10(18)4-11(17)13-15-9(3)16-19-13/h10-11,18H,4-6H2,1-3H3/t10-,11-/m1/s1
InChIKeyVQLBGTBEBUWMNF-GHMZBOCLSA-N
XLogP1.76
TPSA75.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?
The IUPAC name of (3R,5R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CID 128968551) is (3R,5R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,5R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?
The canonical SMILES for (3R,5R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol is Cc1noc([C@H]2C[C@@H](O)CN2Cc2nc(C)c(C)s2)n1.
What is the InChIKey of (3R,5R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?
The InChIKey is VQLBGTBEBUWMNF-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-7-8(2)20-12(14-7)6-17-5-10(18)4-11(17)13-15-9(3)16-19-13/h10-11,18H,4-6H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of (3R,5R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?
(3R,5R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol has a molecular weight of 294.38 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol is sourced from PubChem (CID 128968551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).