(3R,5S)-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol

C24H29N3O7S — CID 26744040

IUPAC(3R,5S)-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol
SMILESCOc1ccc(CN2C[C@H](O)C[C@H]2c2nc(CS(=O)(=O)c3ccc(C)cc3)no2)c(OC)c1OC
InChIInChI=1S/C24H29N3O7S/c1-15-5-8-18(9-6-15)35(29,30)14-21-25-24(34-26-21)19-11-17(28)13-27(19)12-16-7-10-20(31-2)23(33-4)22(16)32-3/h5-10,17,19,28H,11-14H2,1-4H3/t17-,19+/m1/s1
InChIKeyWKSKCPJBPAYXIJ-MJGOQNOKSA-N
MW503.58 g/mol
LogP2.69
Rot. Bonds9

About (3R,5S)-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol

(3R,5S)-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol (PubChem CID 26744040) has the molecular formula C24H29N3O7S and a molecular weight of 503.58 g/mol. Its IUPAC name is (3R,5S)-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol
PubChem CID26744040
Molecular FormulaC24H29N3O7S
Molecular Weight503.58 g/mol
Exact Mass503.17
IUPAC Name(3R,5S)-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol
SMILESCOc1ccc(CN2C[C@H](O)C[C@H]2c2nc(CS(=O)(=O)c3ccc(C)cc3)no2)c(OC)c1OC
InChIInChI=1S/C24H29N3O7S/c1-15-5-8-18(9-6-15)35(29,30)14-21-25-24(34-26-21)19-11-17(28)13-27(19)12-16-7-10-20(31-2)23(33-4)22(16)32-3/h5-10,17,19,28H,11-14H2,1-4H3/t17-,19+/m1/s1
InChIKeyWKSKCPJBPAYXIJ-MJGOQNOKSA-N
XLogP2.69
TPSA124.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

(3R,5S)-1-[(4-chlorophenyl)methyl]-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 26744006
N-[4-[[4-hydroxy-2-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]phenyl]acetamide
CID 74506946
5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol
CID 74506554
(3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol
CID 26744475
(3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidin-3-ol
CID 26744429
5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 74506959
(3S,5R)-1-(3,4-dimethoxyphenyl)sulfonyl-5-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 128997547
(3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-3-ol
CID 26744170
(3R,5S)-5-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-ol
CID 26744624
5-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-ol
CID 74507424
1-[(4-methylsulfonylphenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 74506570
(3R,5R)-1-[(2,5-dimethylfuran-3-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 128968145

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol (CID 26744040) is (3R,5S)-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol is COc1ccc(CN2C[C@H](O)C[C@H]2c2nc(CS(=O)(=O)c3ccc(C)cc3)no2)c(OC)c1OC.
What is the InChIKey of (3R,5S)-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol?
The InChIKey is WKSKCPJBPAYXIJ-MJGOQNOKSA-N. The full InChI is InChI=1S/C24H29N3O7S/c1-15-5-8-18(9-6-15)35(29,30)14-21-25-24(34-26-21)19-11-17(28)13-27(19)12-16-7-10-20(31-2)23(33-4)22(16)32-3/h5-10,17,19,28H,11-14H2,1-4H3/t17-,19+/m1/s1.
What are the key properties of (3R,5S)-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol?
(3R,5S)-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol has a molecular weight of 503.58 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 26744040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).