(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2,4-oxadiazol-3-ylamino)methyl]-1,3-oxazolidin-2-one

C16H15N5O3 — CID 59120549

IUPAC(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2,4-oxadiazol-3-ylamino)methyl]-1,3-oxazolidin-2-one
SMILES[C-]#[N+]C1(c2ccc(N3C[C@H](CNc4ncon4)OC3=O)cc2)CC1
InChIInChI=1S/C16H15N5O3/c1-17-16(6-7-16)11-2-4-12(5-3-11)21-9-13(24-15(21)22)8-18-14-19-10-23-20-14/h2-5,10,13H,6-9H2,(H,18,20)/t13-/m0/s1
InChIKeyLMJWJRBOKZLSKA-ZDUSSCGKSA-N
MW325.33 g/mol
LogP2.42
Rot. Bonds5

About (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2,4-oxadiazol-3-ylamino)methyl]-1,3-oxazolidin-2-one

(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2,4-oxadiazol-3-ylamino)methyl]-1,3-oxazolidin-2-one (PubChem CID 59120549) has the molecular formula C16H15N5O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2,4-oxadiazol-3-ylamino)methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2,4-oxadiazol-3-ylamino)methyl]-1,3-oxazolidin-2-one
PubChem CID59120549
Molecular FormulaC16H15N5O3
Molecular Weight325.33 g/mol
Exact Mass325.12
IUPAC Name(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2,4-oxadiazol-3-ylamino)methyl]-1,3-oxazolidin-2-one
SMILES[C-]#[N+]C1(c2ccc(N3C[C@H](CNc4ncon4)OC3=O)cc2)CC1
InChIInChI=1S/C16H15N5O3/c1-17-16(6-7-16)11-2-4-12(5-3-11)21-9-13(24-15(21)22)8-18-14-19-10-23-20-14/h2-5,10,13H,6-9H2,(H,18,20)/t13-/m0/s1
InChIKeyLMJWJRBOKZLSKA-ZDUSSCGKSA-N
XLogP2.42
TPSA84.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one
CID 59120560
(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(pyridin-2-ylamino)methyl]-1,3-oxazolidin-2-one
CID 59120531
(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-2-one
CID 59120535
N-[[(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]formamide
CID 59120577
N-[[3-[4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]pyrazine-2-carboxamide
CID 20616720
2-cyano-N-[[3-[4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 20616655
(5R)-5-[[4-(hydroxyiminomethyl)triazol-1-yl]methyl]-3-[4-(1-isocyanocyclopropyl)phenyl]-1,3-oxazolidin-2-one
CID 90956136
1-[4-[(5S)-2-oxo-5-[(pyridin-2-ylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile
CID 20616594
1-[[(5R)-3-[4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylic acid
CID 59120602
(5R)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[[4-(nitrosomethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 90990695
[3-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 20616657
N-[[(5S)-3-[4-(1-isocyanocyclopropyl)-3-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59120534

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2,4-oxadiazol-3-ylamino)methyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2,4-oxadiazol-3-ylamino)methyl]-1,3-oxazolidin-2-one (CID 59120549) is (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2,4-oxadiazol-3-ylamino)methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2,4-oxadiazol-3-ylamino)methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2,4-oxadiazol-3-ylamino)methyl]-1,3-oxazolidin-2-one is [C-]#[N+]C1(c2ccc(N3C[C@H](CNc4ncon4)OC3=O)cc2)CC1.
What is the InChIKey of (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2,4-oxadiazol-3-ylamino)methyl]-1,3-oxazolidin-2-one?
The InChIKey is LMJWJRBOKZLSKA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H15N5O3/c1-17-16(6-7-16)11-2-4-12(5-3-11)21-9-13(24-15(21)22)8-18-14-19-10-23-20-14/h2-5,10,13H,6-9H2,(H,18,20)/t13-/m0/s1.
What are the key properties of (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2,4-oxadiazol-3-ylamino)methyl]-1,3-oxazolidin-2-one?
(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2,4-oxadiazol-3-ylamino)methyl]-1,3-oxazolidin-2-one has a molecular weight of 325.33 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2,4-oxadiazol-3-ylamino)methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 59120549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).