(3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-[1-(2-methylpropyl)imidazol-4-yl]sulfonylpyrrolidin-3-ol

C16H23N5O4S — CID 129471869

IUPAC(3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-[1-(2-methylpropyl)imidazol-4-yl]sulfonylpyrrolidin-3-ol
SMILESCC(C)Cn1cnc(S(=O)(=O)N2CC[C@@](O)(c3nc(C4CC4)no3)C2)c1
InChIInChI=1S/C16H23N5O4S/c1-11(2)7-20-8-13(17-10-20)26(23,24)21-6-5-16(22,9-21)15-18-14(19-25-15)12-3-4-12/h8,10-12,22H,3-7,9H2,1-2H3/t16-/m0/s1
InChIKeyDFTRUVPBSAQRPK-INIZCTEOSA-N
MW381.46 g/mol
LogP1.08
Rot. Bonds6

About (3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-[1-(2-methylpropyl)imidazol-4-yl]sulfonylpyrrolidin-3-ol

(3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-[1-(2-methylpropyl)imidazol-4-yl]sulfonylpyrrolidin-3-ol (PubChem CID 129471869) has the molecular formula C16H23N5O4S and a molecular weight of 381.46 g/mol. Its IUPAC name is (3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-[1-(2-methylpropyl)imidazol-4-yl]sulfonylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-[1-(2-methylpropyl)imidazol-4-yl]sulfonylpyrrolidin-3-ol
PubChem CID129471869
Molecular FormulaC16H23N5O4S
Molecular Weight381.46 g/mol
Exact Mass381.15
IUPAC Name(3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-[1-(2-methylpropyl)imidazol-4-yl]sulfonylpyrrolidin-3-ol
SMILESCC(C)Cn1cnc(S(=O)(=O)N2CC[C@@](O)(c3nc(C4CC4)no3)C2)c1
InChIInChI=1S/C16H23N5O4S/c1-11(2)7-20-8-13(17-10-20)26(23,24)21-6-5-16(22,9-21)15-18-14(19-25-15)12-3-4-12/h8,10-12,22H,3-7,9H2,1-2H3/t16-/m0/s1
InChIKeyDFTRUVPBSAQRPK-INIZCTEOSA-N
XLogP1.08
TPSA114.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-[1-(2-methylpropyl)imidazol-4-yl]sulfonylpyrrolidin-3-ol?
The IUPAC name of (3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-[1-(2-methylpropyl)imidazol-4-yl]sulfonylpyrrolidin-3-ol (CID 129471869) is (3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-[1-(2-methylpropyl)imidazol-4-yl]sulfonylpyrrolidin-3-ol.
What is the SMILES notation for (3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-[1-(2-methylpropyl)imidazol-4-yl]sulfonylpyrrolidin-3-ol?
The canonical SMILES for (3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-[1-(2-methylpropyl)imidazol-4-yl]sulfonylpyrrolidin-3-ol is CC(C)Cn1cnc(S(=O)(=O)N2CC[C@@](O)(c3nc(C4CC4)no3)C2)c1.
What is the InChIKey of (3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-[1-(2-methylpropyl)imidazol-4-yl]sulfonylpyrrolidin-3-ol?
The InChIKey is DFTRUVPBSAQRPK-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23N5O4S/c1-11(2)7-20-8-13(17-10-20)26(23,24)21-6-5-16(22,9-21)15-18-14(19-25-15)12-3-4-12/h8,10-12,22H,3-7,9H2,1-2H3/t16-/m0/s1.
What are the key properties of (3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-[1-(2-methylpropyl)imidazol-4-yl]sulfonylpyrrolidin-3-ol?
(3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-[1-(2-methylpropyl)imidazol-4-yl]sulfonylpyrrolidin-3-ol has a molecular weight of 381.46 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-[1-(2-methylpropyl)imidazol-4-yl]sulfonylpyrrolidin-3-ol is sourced from PubChem (CID 129471869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).