(2S,4R)-1-(2-adamantyl)-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide

C22H31N3OS — CID 126465994

IUPAC(2S,4R)-1-(2-adamantyl)-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1C[C@@H](Sc2ccccn2)CN1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H31N3OS/c1-24(2)22(26)19-12-18(27-20-5-3-4-6-23-20)13-25(19)21-16-8-14-7-15(10-16)11-17(21)9-14/h3-6,14-19,21H,7-13H2,1-2H3/t14?,15?,16?,17?,18-,19+,21?/m1/s1
InChIKeyRFXWBDYFMOHWQW-CWAFYDINSA-N
MW385.58 g/mol
LogP3.53
Rot. Bonds4

About (2S,4R)-1-(2-adamantyl)-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide

(2S,4R)-1-(2-adamantyl)-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide (PubChem CID 126465994) has the molecular formula C22H31N3OS and a molecular weight of 385.58 g/mol. Its IUPAC name is (2S,4R)-1-(2-adamantyl)-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(2-adamantyl)-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
PubChem CID126465994
Molecular FormulaC22H31N3OS
Molecular Weight385.58 g/mol
Exact Mass385.22
IUPAC Name(2S,4R)-1-(2-adamantyl)-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1C[C@@H](Sc2ccccn2)CN1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H31N3OS/c1-24(2)22(26)19-12-18(27-20-5-3-4-6-23-20)13-25(19)21-16-8-14-7-15(10-16)11-17(21)9-14/h3-6,14-19,21H,7-13H2,1-2H3/t14?,15?,16?,17?,18-,19+,21?/m1/s1
InChIKeyRFXWBDYFMOHWQW-CWAFYDINSA-N
XLogP3.53
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-adamantyl)-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(2-adamantyl)-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide (CID 126465994) is (2S,4R)-1-(2-adamantyl)-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(2-adamantyl)-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(2-adamantyl)-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide is CN(C)C(=O)[C@@H]1C[C@@H](Sc2ccccn2)CN1C1C2CC3CC(C2)CC1C3.
What is the InChIKey of (2S,4R)-1-(2-adamantyl)-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide?
The InChIKey is RFXWBDYFMOHWQW-CWAFYDINSA-N. The full InChI is InChI=1S/C22H31N3OS/c1-24(2)22(26)19-12-18(27-20-5-3-4-6-23-20)13-25(19)21-16-8-14-7-15(10-16)11-17(21)9-14/h3-6,14-19,21H,7-13H2,1-2H3/t14?,15?,16?,17?,18-,19+,21?/m1/s1.
What are the key properties of (2S,4R)-1-(2-adamantyl)-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide?
(2S,4R)-1-(2-adamantyl)-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide has a molecular weight of 385.58 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2-adamantyl)-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 126465994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).