2-adamantyl (2R)-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate

C23H27N3O2S — CID 58171487

IUPAC2-adamantyl (2R)-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
SMILESO=C(OC1C2CC3CC(C2)CC1C3)N1CCC[C@@H]1c1nc(-c2ccncc2)cs1
InChIInChI=1S/C23H27N3O2S/c27-23(28-21-17-9-14-8-15(11-17)12-18(21)10-14)26-7-1-2-20(26)22-25-19(13-29-22)16-3-5-24-6-4-16/h3-6,13-15,17-18,20-21H,1-2,7-12H2/t14?,15?,17?,18?,20-,21?/m1/s1
InChIKeyJUTHVZDHPWXUNN-BXDRECAWSA-N
MW409.56 g/mol
LogP5.30
Rot. Bonds3

About 2-adamantyl (2R)-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate

2-adamantyl (2R)-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 58171487) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-adamantyl (2R)-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-adamantyl (2R)-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
PubChem CID58171487
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name2-adamantyl (2R)-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
SMILESO=C(OC1C2CC3CC(C2)CC1C3)N1CCC[C@@H]1c1nc(-c2ccncc2)cs1
InChIInChI=1S/C23H27N3O2S/c27-23(28-21-17-9-14-8-15(11-17)12-18(21)10-14)26-7-1-2-20(26)22-25-19(13-29-22)16-3-5-24-6-4-16/h3-6,13-15,17-18,20-21H,1-2,7-12H2/t14?,15?,17?,18?,20-,21?/m1/s1
InChIKeyJUTHVZDHPWXUNN-BXDRECAWSA-N
XLogP5.30
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.56
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-adamantyl (2R)-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of 2-adamantyl (2R)-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate (CID 58171487) is 2-adamantyl (2R)-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for 2-adamantyl (2R)-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for 2-adamantyl (2R)-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate is O=C(OC1C2CC3CC(C2)CC1C3)N1CCC[C@@H]1c1nc(-c2ccncc2)cs1.
What is the InChIKey of 2-adamantyl (2R)-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is JUTHVZDHPWXUNN-BXDRECAWSA-N. The full InChI is InChI=1S/C23H27N3O2S/c27-23(28-21-17-9-14-8-15(11-17)12-18(21)10-14)26-7-1-2-20(26)22-25-19(13-29-22)16-3-5-24-6-4-16/h3-6,13-15,17-18,20-21H,1-2,7-12H2/t14?,15?,17?,18?,20-,21?/m1/s1.
What are the key properties of 2-adamantyl (2R)-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate?
2-adamantyl (2R)-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 409.56 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl (2R)-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58171487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).