N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzamide

C17H18N4O2 — CID 162678154

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzamide
SMILESCc1noc(C)c1-c1ccc(C(=O)N[C@@H]2CCN(C#N)C2)cc1
InChIInChI=1S/C17H18N4O2/c1-11-16(12(2)23-20-11)13-3-5-14(6-4-13)17(22)19-15-7-8-21(9-15)10-18/h3-6,15H,7-9H2,1-2H3,(H,19,22)/t15-/m1/s1
InChIKeyXIZQSEMKOBOYED-OAHLLOKOSA-N
MW310.36 g/mol
LogP2.24
Rot. Bonds3

About N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzamide (PubChem CID 162678154) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzamide
PubChem CID162678154
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzamide
SMILESCc1noc(C)c1-c1ccc(C(=O)N[C@@H]2CCN(C#N)C2)cc1
InChIInChI=1S/C17H18N4O2/c1-11-16(12(2)23-20-11)13-3-5-14(6-4-13)17(22)19-15-7-8-21(9-15)10-18/h3-6,15H,7-9H2,1-2H3,(H,19,22)/t15-/m1/s1
InChIKeyXIZQSEMKOBOYED-OAHLLOKOSA-N
XLogP2.24
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide
CID 122590495
N-(1-cyanopyrrolidin-3-yl)-3-(2-methyl-4-pyridinyl)-1,2-oxazole-5-carboxamide
CID 122590609
N-[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-yl]-4-fluorobenzamide
CID 99740337
4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide
CID 90164466
3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide
CID 175084708
N-(1-cyanopyrrolidin-3-yl)-3-[[[(3R)-1-cyanopyrrolidin-3-yl]amino]methyl]benzamide
CID 156543163
(1-cyanopyrrolidin-3-yl)carbamic acid
CID 91325257
N-(1-cyanopyrrolidin-3-yl)-5-phenylpyrimidine-2-carboxamide
CID 122590469
N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(2-ethyl-4-pyridinyl)-1,2-oxazole-5-carboxamide
CID 170247442
N-[(3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-yl]furan-3-carboxamide
CID 98042037
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]pyridine-4-carboxamide
CID 75527487
N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(5-fluoro-2-methylpyrimidin-4-yl)benzamide
CID 122590417

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzamide (CID 162678154) is N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzamide is Cc1noc(C)c1-c1ccc(C(=O)N[C@@H]2CCN(C#N)C2)cc1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzamide?
The InChIKey is XIZQSEMKOBOYED-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-11-16(12(2)23-20-11)13-3-5-14(6-4-13)17(22)19-15-7-8-21(9-15)10-18/h3-6,15H,7-9H2,1-2H3,(H,19,22)/t15-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzamide has a molecular weight of 310.36 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzamide is sourced from PubChem (CID 162678154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).