(3S)-1-[(2R)-1-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]pyrrolidin-2-yl]-3-phenylbutan-1-one

C23H23N5O2S — CID 160822140

IUPAC(3S)-1-[(2R)-1-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]pyrrolidin-2-yl]-3-phenylbutan-1-one
SMILESCc1nnc(-c2cnc3nc(N4CCC[C@@H]4C(=O)C[C@H](C)c4ccccc4)sc3c2)o1
InChIInChI=1S/C23H23N5O2S/c1-14(16-7-4-3-5-8-16)11-19(29)18-9-6-10-28(18)23-25-21-20(31-23)12-17(13-24-21)22-27-26-15(2)30-22/h3-5,7-8,12-14,18H,6,9-11H2,1-2H3/t14-,18+/m0/s1
InChIKeySFRLHPPZEAJZRP-KBXCAEBGSA-N
MW433.54 g/mol
LogP4.78
Rot. Bonds6

About (3S)-1-[(2R)-1-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]pyrrolidin-2-yl]-3-phenylbutan-1-one

(3S)-1-[(2R)-1-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]pyrrolidin-2-yl]-3-phenylbutan-1-one (PubChem CID 160822140) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is (3S)-1-[(2R)-1-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]pyrrolidin-2-yl]-3-phenylbutan-1-one.

Molecular Properties

Compound Name(3S)-1-[(2R)-1-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]pyrrolidin-2-yl]-3-phenylbutan-1-one
PubChem CID160822140
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC Name(3S)-1-[(2R)-1-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]pyrrolidin-2-yl]-3-phenylbutan-1-one
SMILESCc1nnc(-c2cnc3nc(N4CCC[C@@H]4C(=O)C[C@H](C)c4ccccc4)sc3c2)o1
InChIInChI=1S/C23H23N5O2S/c1-14(16-7-4-3-5-8-16)11-19(29)18-9-6-10-28(18)23-25-21-20(31-23)12-17(13-24-21)22-27-26-15(2)30-22/h3-5,7-8,12-14,18H,6,9-11H2,1-2H3/t14-,18+/m0/s1
InChIKeySFRLHPPZEAJZRP-KBXCAEBGSA-N
XLogP4.78
TPSA85.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3S)-1-[(2R)-1-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]pyrrolidin-2-yl]-3-phenylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R)-1-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]pyrrolidin-2-yl]-3-phenylbutan-1-one?
The IUPAC name of (3S)-1-[(2R)-1-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]pyrrolidin-2-yl]-3-phenylbutan-1-one (CID 160822140) is (3S)-1-[(2R)-1-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]pyrrolidin-2-yl]-3-phenylbutan-1-one.
What is the SMILES notation for (3S)-1-[(2R)-1-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]pyrrolidin-2-yl]-3-phenylbutan-1-one?
The canonical SMILES for (3S)-1-[(2R)-1-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]pyrrolidin-2-yl]-3-phenylbutan-1-one is Cc1nnc(-c2cnc3nc(N4CCC[C@@H]4C(=O)C[C@H](C)c4ccccc4)sc3c2)o1.
What is the InChIKey of (3S)-1-[(2R)-1-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]pyrrolidin-2-yl]-3-phenylbutan-1-one?
The InChIKey is SFRLHPPZEAJZRP-KBXCAEBGSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-14(16-7-4-3-5-8-16)11-19(29)18-9-6-10-28(18)23-25-21-20(31-23)12-17(13-24-21)22-27-26-15(2)30-22/h3-5,7-8,12-14,18H,6,9-11H2,1-2H3/t14-,18+/m0/s1.
What are the key properties of (3S)-1-[(2R)-1-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]pyrrolidin-2-yl]-3-phenylbutan-1-one?
(3S)-1-[(2R)-1-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]pyrrolidin-2-yl]-3-phenylbutan-1-one has a molecular weight of 433.54 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2R)-1-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]pyrrolidin-2-yl]-3-phenylbutan-1-one is sourced from PubChem (CID 160822140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).