N'-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide

C13H17N3O3S — CID 94846879

IUPACN'-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
SMILESCc1ccsc1/C=N\NC(=O)C(=O)NC[C@H]1CCCO1
InChIInChI=1S/C13H17N3O3S/c1-9-4-6-20-11(9)8-15-16-13(18)12(17)14-7-10-3-2-5-19-10/h4,6,8,10H,2-3,5,7H2,1H3,(H,14,17)(H,16,18)/b15-8-/t10-/m1/s1
InChIKeyUDYZLRXLAVJLBI-IIBSKXHVSA-N
MW295.36 g/mol
LogP0.80
Rot. Bonds4

About N'-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide

N'-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide (PubChem CID 94846879) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is N'-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
PubChem CID94846879
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC NameN'-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
SMILESCc1ccsc1/C=N\NC(=O)C(=O)NC[C@H]1CCCO1
InChIInChI=1S/C13H17N3O3S/c1-9-4-6-20-11(9)8-15-16-13(18)12(17)14-7-10-3-2-5-19-10/h4,6,8,10H,2-3,5,7H2,1H3,(H,14,17)(H,16,18)/b15-8-/t10-/m1/s1
InChIKeyUDYZLRXLAVJLBI-IIBSKXHVSA-N
XLogP0.80
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 789351
N'-[(Z)-(4-chlorophenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 8896296
N'-[(Z)-(4-methoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7031868
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 135682773
N-[[(2S)-oxolan-2-yl]methyl]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]oxamide
CID 7031870
N'-[(Z)-(3-ethoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 8932293
N'-[(Z)-(3-chloro-4-methoxyphenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 8900388
N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 94836663
2-ethoxy-5-[(Z)-[[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]acetyl]hydrazinylidene]methyl]benzoate
CID 8897659
1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 9410123
N'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 8990291
N'-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 8988993

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The IUPAC name of N'-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide (CID 94846879) is N'-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide.
What is the SMILES notation for N'-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The canonical SMILES for N'-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide is Cc1ccsc1/C=N\NC(=O)C(=O)NC[C@H]1CCCO1.
What is the InChIKey of N'-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The InChIKey is UDYZLRXLAVJLBI-IIBSKXHVSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-9-4-6-20-11(9)8-15-16-13(18)12(17)14-7-10-3-2-5-19-10/h4,6,8,10H,2-3,5,7H2,1H3,(H,14,17)(H,16,18)/b15-8-/t10-/m1/s1.
What are the key properties of N'-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
N'-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide has a molecular weight of 295.36 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide is sourced from PubChem (CID 94846879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).