(3S)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol

C16H22N4O5S — CID 129327151

IUPAC(3S)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
SMILESCCOc1ccc(S(=O)(=O)N2CC[C@@](O)(c3nc(C(C)C)no3)C2)cn1
InChIInChI=1S/C16H22N4O5S/c1-4-24-13-6-5-12(9-17-13)26(22,23)20-8-7-16(21,10-20)15-18-14(11(2)3)19-25-15/h5-6,9,11,21H,4,7-8,10H2,1-3H3/t16-/m0/s1
InChIKeyQOEVQUGJVMSNFH-INIZCTEOSA-N
MW382.44 g/mol
LogP1.27
Rot. Bonds6

About (3S)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol

(3S)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (PubChem CID 129327151) has the molecular formula C16H22N4O5S and a molecular weight of 382.44 g/mol. Its IUPAC name is (3S)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
PubChem CID129327151
Molecular FormulaC16H22N4O5S
Molecular Weight382.44 g/mol
Exact Mass382.13
IUPAC Name(3S)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
SMILESCCOc1ccc(S(=O)(=O)N2CC[C@@](O)(c3nc(C(C)C)no3)C2)cn1
InChIInChI=1S/C16H22N4O5S/c1-4-24-13-6-5-12(9-17-13)26(22,23)20-8-7-16(21,10-20)15-18-14(11(2)3)19-25-15/h5-6,9,11,21H,4,7-8,10H2,1-3H3/t16-/m0/s1
InChIKeyQOEVQUGJVMSNFH-INIZCTEOSA-N
XLogP1.27
TPSA118.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CID 129327151) is (3S)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol is CCOc1ccc(S(=O)(=O)N2CC[C@@](O)(c3nc(C(C)C)no3)C2)cn1.
What is the InChIKey of (3S)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?
The InChIKey is QOEVQUGJVMSNFH-INIZCTEOSA-N. The full InChI is InChI=1S/C16H22N4O5S/c1-4-24-13-6-5-12(9-17-13)26(22,23)20-8-7-16(21,10-20)15-18-14(11(2)3)19-25-15/h5-6,9,11,21H,4,7-8,10H2,1-3H3/t16-/m0/s1.
What are the key properties of (3S)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?
(3S)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol has a molecular weight of 382.44 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol is sourced from PubChem (CID 129327151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).