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

C23H27N3O2S — CID 67479766

IUPAC2-(1-adamantyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2nc(-c3ccncc3)cs2)C1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H27N3O2S/c27-22(28)26-6-3-18(21-25-19(13-29-21)17-1-4-24-5-2-17)20(26)23-10-14-7-15(11-23)9-16(8-14)12-23/h1-2,4-5,13-16,18,20H,3,6-12H2,(H,27,28)
InChIKeyRMXHQBGVLDILAE-UHFFFAOYSA-N
MW409.56 g/mol
LogP5.26
Rot. Bonds3

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

2-(1-adamantyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylic acid (PubChem CID 67479766) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-(1-adamantyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(1-adamantyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylic acid
PubChem CID67479766
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name2-(1-adamantyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2nc(-c3ccncc3)cs2)C1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H27N3O2S/c27-22(28)26-6-3-18(21-25-19(13-29-21)17-1-4-24-5-2-17)20(26)23-10-14-7-15(11-23)9-16(8-14)12-23/h1-2,4-5,13-16,18,20H,3,6-12H2,(H,27,28)
InChIKeyRMXHQBGVLDILAE-UHFFFAOYSA-N
XLogP5.26
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.56
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-(1-adamantyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylic acid (CID 67479766) is 2-(1-adamantyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-(1-adamantyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-(1-adamantyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylic acid is O=C(O)N1CCC(c2nc(-c3ccncc3)cs2)C1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylic acid?
The InChIKey is RMXHQBGVLDILAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c27-22(28)26-6-3-18(21-25-19(13-29-21)17-1-4-24-5-2-17)20(26)23-10-14-7-15(11-23)9-16(8-14)12-23/h1-2,4-5,13-16,18,20H,3,6-12H2,(H,27,28).
What are the key properties of 2-(1-adamantyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylic acid?
2-(1-adamantyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylic acid has a molecular weight of 409.56 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67479766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).