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

C23H27N3O2S — CID 58171588

IUPAC2-adamantyl 3-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
SMILESO=C(OC1C2CC3CC(C2)CC1C3)N1CCC(c2nc(-c3ccncc3)cs2)C1
InChIInChI=1S/C23H27N3O2S/c27-23(28-21-18-8-14-7-15(10-18)11-19(21)9-14)26-6-3-17(12-26)22-25-20(13-29-22)16-1-4-24-5-2-16/h1-2,4-5,13-15,17-19,21H,3,6-12H2
InChIKeyGHQIACXVGOKCJB-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.96
Rot. Bonds3

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

2-adamantyl 3-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 58171588) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-adamantyl 3-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-adamantyl 3-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
PubChem CID58171588
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name2-adamantyl 3-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
SMILESO=C(OC1C2CC3CC(C2)CC1C3)N1CCC(c2nc(-c3ccncc3)cs2)C1
InChIInChI=1S/C23H27N3O2S/c27-23(28-21-18-8-14-7-15(10-18)11-19(21)9-14)26-6-3-17(12-26)22-25-20(13-29-22)16-1-4-24-5-2-16/h1-2,4-5,13-15,17-19,21H,3,6-12H2
InChIKeyGHQIACXVGOKCJB-UHFFFAOYSA-N
XLogP4.96
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-adamantyl 3-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of 2-adamantyl 3-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate (CID 58171588) is 2-adamantyl 3-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for 2-adamantyl 3-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for 2-adamantyl 3-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate is O=C(OC1C2CC3CC(C2)CC1C3)N1CCC(c2nc(-c3ccncc3)cs2)C1.
What is the InChIKey of 2-adamantyl 3-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is GHQIACXVGOKCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c27-23(28-21-18-8-14-7-15(10-18)11-19(21)9-14)26-6-3-17(12-26)22-25-20(13-29-22)16-1-4-24-5-2-16/h1-2,4-5,13-15,17-19,21H,3,6-12H2.
What are the key properties of 2-adamantyl 3-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate?
2-adamantyl 3-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 409.56 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl 3-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58171588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).