2-[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl]-6-methyl-N-(4-methylphenyl)pyridin-4-amine

C22H26N4O3S — CID 124946726

IUPAC2-[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl]-6-methyl-N-(4-methylphenyl)pyridin-4-amine
SMILESCc1ccc(Nc2cc(C)nc([C@H]3CCN(S(=O)(=O)c4c(C)noc4C)C3)c2)cc1
InChIInChI=1S/C22H26N4O3S/c1-14-5-7-19(8-6-14)24-20-11-15(2)23-21(12-20)18-9-10-26(13-18)30(27,28)22-16(3)25-29-17(22)4/h5-8,11-12,18H,9-10,13H2,1-4H3,(H,23,24)/t18-/m0/s1
InChIKeyCAHOKOLLKPXORD-SFHVURJKSA-N
MW426.54 g/mol
LogP4.23
Rot. Bonds5

About 2-[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl]-6-methyl-N-(4-methylphenyl)pyridin-4-amine

2-[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl]-6-methyl-N-(4-methylphenyl)pyridin-4-amine (PubChem CID 124946726) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl]-6-methyl-N-(4-methylphenyl)pyridin-4-amine.

Molecular Properties

Compound Name2-[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl]-6-methyl-N-(4-methylphenyl)pyridin-4-amine
PubChem CID124946726
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name2-[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl]-6-methyl-N-(4-methylphenyl)pyridin-4-amine
SMILESCc1ccc(Nc2cc(C)nc([C@H]3CCN(S(=O)(=O)c4c(C)noc4C)C3)c2)cc1
InChIInChI=1S/C22H26N4O3S/c1-14-5-7-19(8-6-14)24-20-11-15(2)23-21(12-20)18-9-10-26(13-18)30(27,28)22-16(3)25-29-17(22)4/h5-8,11-12,18H,9-10,13H2,1-4H3,(H,23,24)/t18-/m0/s1
InChIKeyCAHOKOLLKPXORD-SFHVURJKSA-N
XLogP4.23
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]-6-methyl-N-pyridin-2-ylpyridin-4-amine
CID 95834966
(3R)-N,N-diethyl-3-[6-methyl-4-(4-methylanilino)-2-pyridinyl]pyrrolidine-1-sulfonamide
CID 124976984
N-[6-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]-3-pyridinyl]-4,6-dimethylpyrimidin-2-amine
CID 110252370
(3S)-N,N-dimethyl-3-[6-methyl-4-(4-methylanilino)-2-pyridinyl]piperidine-1-sulfonamide
CID 124970731
N-(4-fluorophenyl)-2-methyl-6-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]pyridin-4-amine
CID 110088790
4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 11926625
3,5-dimethyl-4-[4-(1-methylindol-2-yl)piperidin-1-yl]sulfonyl-1,2-oxazole
CID 113088010
3,5-dimethyl-4-(3-phenylazepan-1-yl)sulfonyl-1,2-oxazole
CID 90608649
6-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]-N-(3-methyl-2-pyridinyl)pyridin-2-amine
CID 110265540
4-[(3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]-N-pyridin-2-ylpyrimidin-2-amine
CID 95837996
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(2-hydroxy-4-methylphenyl)piperidine-4-carboxamide
CID 9087310
3,5-dimethyl-N-[4-(4-methylanilino)phenyl]-1,2-oxazole-4-sulfonamide
CID 112986072

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl]-6-methyl-N-(4-methylphenyl)pyridin-4-amine?
The IUPAC name of 2-[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl]-6-methyl-N-(4-methylphenyl)pyridin-4-amine (CID 124946726) is 2-[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl]-6-methyl-N-(4-methylphenyl)pyridin-4-amine.
What is the SMILES notation for 2-[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl]-6-methyl-N-(4-methylphenyl)pyridin-4-amine?
The canonical SMILES for 2-[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl]-6-methyl-N-(4-methylphenyl)pyridin-4-amine is Cc1ccc(Nc2cc(C)nc([C@H]3CCN(S(=O)(=O)c4c(C)noc4C)C3)c2)cc1.
What is the InChIKey of 2-[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl]-6-methyl-N-(4-methylphenyl)pyridin-4-amine?
The InChIKey is CAHOKOLLKPXORD-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-14-5-7-19(8-6-14)24-20-11-15(2)23-21(12-20)18-9-10-26(13-18)30(27,28)22-16(3)25-29-17(22)4/h5-8,11-12,18H,9-10,13H2,1-4H3,(H,23,24)/t18-/m0/s1.
What are the key properties of 2-[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl]-6-methyl-N-(4-methylphenyl)pyridin-4-amine?
2-[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl]-6-methyl-N-(4-methylphenyl)pyridin-4-amine has a molecular weight of 426.54 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl]-6-methyl-N-(4-methylphenyl)pyridin-4-amine is sourced from PubChem (CID 124946726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).