N-(1-cyanopyrrolidin-3-yl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide

C16H16N4O3 — CID 122590495

IUPACN-(1-cyanopyrrolidin-3-yl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NC3CCN(C#N)C3)on2)cc1
InChIInChI=1S/C16H16N4O3/c1-22-13-4-2-11(3-5-13)14-8-15(23-19-14)16(21)18-12-6-7-20(9-12)10-17/h2-5,8,12H,6-7,9H2,1H3,(H,18,21)
InChIKeyDNVLSGQWQVJZKR-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.64
Rot. Bonds4

About N-(1-cyanopyrrolidin-3-yl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide

N-(1-cyanopyrrolidin-3-yl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide (PubChem CID 122590495) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is N-(1-cyanopyrrolidin-3-yl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-cyanopyrrolidin-3-yl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide
PubChem CID122590495
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC NameN-(1-cyanopyrrolidin-3-yl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NC3CCN(C#N)C3)on2)cc1
InChIInChI=1S/C16H16N4O3/c1-22-13-4-2-11(3-5-13)14-8-15(23-19-14)16(21)18-12-6-7-20(9-12)10-17/h2-5,8,12H,6-7,9H2,1H3,(H,18,21)
InChIKeyDNVLSGQWQVJZKR-UHFFFAOYSA-N
XLogP1.64
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

N-(1-cyanopyrrolidin-3-yl)-3-(2-methyl-4-pyridinyl)-1,2-oxazole-5-carboxamide
CID 122590609
N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(2-ethyl-4-pyridinyl)-1,2-oxazole-5-carboxamide
CID 170247442
3-(4-fluorophenyl)-N-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2-oxazole-5-carboxamide
CID 46978189
N-(2-adamantyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide
CID 167763232
N-[(1-cyanopyrrolidin-3-yl)methyl]-3-phenyl-1,2-oxazole-5-carboxamide
CID 129246891
3-(4-methoxyphenyl)-N-(oxan-4-ylmethyl)-1,2-oxazole-5-carboxamide
CID 16762540
N-(4-methylcyclohexyl)-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide
CID 46427023
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide
CID 51079604
N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzamide
CID 162678154
3-(4-methylphenyl)-N-(1-propylsulfonylpiperidin-4-yl)-1,2-oxazole-5-carboxamide
CID 46480197
N-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide
CID 46427832
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 92628344

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopyrrolidin-3-yl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(1-cyanopyrrolidin-3-yl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide (CID 122590495) is N-(1-cyanopyrrolidin-3-yl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-(1-cyanopyrrolidin-3-yl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(1-cyanopyrrolidin-3-yl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide is COc1ccc(-c2cc(C(=O)NC3CCN(C#N)C3)on2)cc1.
What is the InChIKey of N-(1-cyanopyrrolidin-3-yl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide?
The InChIKey is DNVLSGQWQVJZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-22-13-4-2-11(3-5-13)14-8-15(23-19-14)16(21)18-12-6-7-20(9-12)10-17/h2-5,8,12H,6-7,9H2,1H3,(H,18,21).
What are the key properties of N-(1-cyanopyrrolidin-3-yl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide?
N-(1-cyanopyrrolidin-3-yl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide has a molecular weight of 312.33 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopyrrolidin-3-yl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 122590495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).