3-[2-methylsulfanyl-4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2-oxazole-5-carboxamide

C16H18N4O2S — CID 68863147

IUPAC3-[2-methylsulfanyl-4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2-oxazole-5-carboxamide
SMILES[H]/N=C(/c1ccc(-c2cc(C(N)=O)on2)c(SC)c1)N1CCCC1
InChIInChI=1S/C16H18N4O2S/c1-23-14-8-10(15(17)20-6-2-3-7-20)4-5-11(14)12-9-13(16(18)21)22-19-12/h4-5,8-9,17H,2-3,6-7H2,1H3,(H2,18,21)/b17-15-
InChIKeyWMLDXDUWFJQKPH-ICFOKQHNSA-N
MW330.41 g/mol
LogP2.58
Rot. Bonds4

About 3-[2-methylsulfanyl-4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2-oxazole-5-carboxamide

3-[2-methylsulfanyl-4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2-oxazole-5-carboxamide (PubChem CID 68863147) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 3-[2-methylsulfanyl-4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[2-methylsulfanyl-4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2-oxazole-5-carboxamide
PubChem CID68863147
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name3-[2-methylsulfanyl-4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2-oxazole-5-carboxamide
SMILES[H]/N=C(/c1ccc(-c2cc(C(N)=O)on2)c(SC)c1)N1CCCC1
InChIInChI=1S/C16H18N4O2S/c1-23-14-8-10(15(17)20-6-2-3-7-20)4-5-11(14)12-9-13(16(18)21)22-19-12/h4-5,8-9,17H,2-3,6-7H2,1H3,(H2,18,21)/b17-15-
InChIKeyWMLDXDUWFJQKPH-ICFOKQHNSA-N
XLogP2.58
TPSA96.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-ethoxy-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 68867028
(3,4-dimethoxyphenyl)-piperidin-1-ylmethanimine
CID 63179479
2-nitro-4-(pyrrolidine-1-carboximidoyl)aniline
CID 70556660
(4-methoxyphenyl)-pyrrolidin-1-ylmethanimine
CID 11788947
(3-chloro-4-fluorophenyl)-pyrrolidin-1-ylmethanimine
CID 63179175
S-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl] 2-methylsulfanyl-4-(pyrrolidine-1-carboximidoyl)benzenecarbothioate
CID 89425108
3-(2,5-dimethoxyphenyl)-1,2-oxazole-5-carboxamide
CID 776499
ethyl 1-(4-carbamoylbenzenecarboximidoyl)piperidine-4-carboxylate
CID 142175109
3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-5-carboxamide
CID 175872108
3-(4-morpholin-4-ylphenyl)-1,2-oxazole-5-carboxamide
CID 68864303
N-[[3-[4-(azetidine-1-carboximidoyl)phenyl]-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 11668481
3-(4-methylphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2-oxazole-5-carboxamide
CID 46445645

Frequently Asked Questions

What is the IUPAC name of 3-[2-methylsulfanyl-4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[2-methylsulfanyl-4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2-oxazole-5-carboxamide (CID 68863147) is 3-[2-methylsulfanyl-4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[2-methylsulfanyl-4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[2-methylsulfanyl-4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2-oxazole-5-carboxamide is [H]/N=C(/c1ccc(-c2cc(C(N)=O)on2)c(SC)c1)N1CCCC1.
What is the InChIKey of 3-[2-methylsulfanyl-4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2-oxazole-5-carboxamide?
The InChIKey is WMLDXDUWFJQKPH-ICFOKQHNSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-23-14-8-10(15(17)20-6-2-3-7-20)4-5-11(14)12-9-13(16(18)21)22-19-12/h4-5,8-9,17H,2-3,6-7H2,1H3,(H2,18,21)/b17-15-.
What are the key properties of 3-[2-methylsulfanyl-4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2-oxazole-5-carboxamide?
3-[2-methylsulfanyl-4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2-oxazole-5-carboxamide has a molecular weight of 330.41 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylsulfanyl-4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 68863147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).