(4S)-4-[[4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-1,3-oxazolidin-2-one

C21H23N5O4 — CID 127036263

IUPAC(4S)-4-[[4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-1,3-oxazolidin-2-one
SMILESCc1cc(-c2nc(-c3ccc(OC[C@H]4COC(=O)N4)cc3)no2)cc(NC(C)C)n1
InChIInChI=1S/C21H23N5O4/c1-12(2)22-18-9-15(8-13(3)23-18)20-25-19(26-30-20)14-4-6-17(7-5-14)28-10-16-11-29-21(27)24-16/h4-9,12,16H,10-11H2,1-3H3,(H,22,23)(H,24,27)/t16-/m0/s1
InChIKeyWZSCAKIPIQUIMB-INIZCTEOSA-N
MW409.45 g/mol
LogP3.41
Rot. Bonds7

About (4S)-4-[[4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-1,3-oxazolidin-2-one

(4S)-4-[[4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-1,3-oxazolidin-2-one (PubChem CID 127036263) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is (4S)-4-[[4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[[4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-1,3-oxazolidin-2-one
PubChem CID127036263
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name(4S)-4-[[4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-1,3-oxazolidin-2-one
SMILESCc1cc(-c2nc(-c3ccc(OC[C@H]4COC(=O)N4)cc3)no2)cc(NC(C)C)n1
InChIInChI=1S/C21H23N5O4/c1-12(2)22-18-9-15(8-13(3)23-18)20-25-19(26-30-20)14-4-6-17(7-5-14)28-10-16-11-29-21(27)24-16/h4-9,12,16H,10-11H2,1-3H3,(H,22,23)(H,24,27)/t16-/m0/s1
InChIKeyWZSCAKIPIQUIMB-INIZCTEOSA-N
XLogP3.41
TPSA111.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4S)-4-[[4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-[[4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-1,3-oxazolidin-2-one (CID 127036263) is (4S)-4-[[4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-[[4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-[[4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-1,3-oxazolidin-2-one is Cc1cc(-c2nc(-c3ccc(OC[C@H]4COC(=O)N4)cc3)no2)cc(NC(C)C)n1.
What is the InChIKey of (4S)-4-[[4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-1,3-oxazolidin-2-one?
The InChIKey is WZSCAKIPIQUIMB-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-12(2)22-18-9-15(8-13(3)23-18)20-25-19(26-30-20)14-4-6-17(7-5-14)28-10-16-11-29-21(27)24-16/h4-9,12,16H,10-11H2,1-3H3,(H,22,23)(H,24,27)/t16-/m0/s1.
What are the key properties of (4S)-4-[[4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-1,3-oxazolidin-2-one?
(4S)-4-[[4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-1,3-oxazolidin-2-one has a molecular weight of 409.45 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 127036263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).