2-[(2S)-1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]-5-(4-methyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole

C17H16F2N4OS — CID 92598818

IUPAC2-[(2S)-1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]-5-(4-methyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole
SMILESCc1ncsc1-c1nnc([C@@H]2CCCN2Cc2cccc(F)c2F)o1
InChIInChI=1S/C17H16F2N4OS/c1-10-15(25-9-20-10)17-22-21-16(24-17)13-6-3-7-23(13)8-11-4-2-5-12(18)14(11)19/h2,4-5,9,13H,3,6-8H2,1H3/t13-/m0/s1
InChIKeyDVIQCDRKJQLFKD-ZDUSSCGKSA-N
MW362.41 g/mol
LogP4.12
Rot. Bonds4

About 2-[(2S)-1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]-5-(4-methyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole

2-[(2S)-1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]-5-(4-methyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole (PubChem CID 92598818) has the molecular formula C17H16F2N4OS and a molecular weight of 362.41 g/mol. Its IUPAC name is 2-[(2S)-1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]-5-(4-methyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2S)-1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]-5-(4-methyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole
PubChem CID92598818
Molecular FormulaC17H16F2N4OS
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name2-[(2S)-1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]-5-(4-methyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole
SMILESCc1ncsc1-c1nnc([C@@H]2CCCN2Cc2cccc(F)c2F)o1
InChIInChI=1S/C17H16F2N4OS/c1-10-15(25-9-20-10)17-22-21-16(24-17)13-6-3-7-23(13)8-11-4-2-5-12(18)14(11)19/h2,4-5,9,13H,3,6-8H2,1H3/t13-/m0/s1
InChIKeyDVIQCDRKJQLFKD-ZDUSSCGKSA-N
XLogP4.12
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]-5-(4-methyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(2S)-1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]-5-(4-methyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole (CID 92598818) is 2-[(2S)-1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]-5-(4-methyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2S)-1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]-5-(4-methyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2S)-1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]-5-(4-methyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole is Cc1ncsc1-c1nnc([C@@H]2CCCN2Cc2cccc(F)c2F)o1.
What is the InChIKey of 2-[(2S)-1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]-5-(4-methyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole?
The InChIKey is DVIQCDRKJQLFKD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16F2N4OS/c1-10-15(25-9-20-10)17-22-21-16(24-17)13-6-3-7-23(13)8-11-4-2-5-12(18)14(11)19/h2,4-5,9,13H,3,6-8H2,1H3/t13-/m0/s1.
What are the key properties of 2-[(2S)-1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]-5-(4-methyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole?
2-[(2S)-1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]-5-(4-methyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole has a molecular weight of 362.41 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]-5-(4-methyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 92598818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).