N-[(3R,5S)-1-cyano-5-(1,5-dihydro-1,2,4-triazol-4-ylmethyl)pyrrolidin-3-yl]-5-(3-cyanophenyl)-2,3-dihydro-1,3-oxazole-2-carboxamide

C19H20N8O2 — CID 175680213

IUPACN-[(3R,5S)-1-cyano-5-(1,5-dihydro-1,2,4-triazol-4-ylmethyl)pyrrolidin-3-yl]-5-(3-cyanophenyl)-2,3-dihydro-1,3-oxazole-2-carboxamide
SMILESN#Cc1cccc(C2=CNC(C(=O)N[C@@H]3C[C@@H](CN4C=NNC4)N(C#N)C3)O2)c1
InChIInChI=1S/C19H20N8O2/c20-6-13-2-1-3-14(4-13)17-7-22-19(29-17)18(28)25-15-5-16(27(8-15)10-21)9-26-11-23-24-12-26/h1-4,7,11,15-16,19,22,24H,5,8-9,12H2,(H,25,28)/t15-,16+,19?/m1/s1
InChIKeyZQDIYIGQOPITEC-IEAUQHRDSA-N
MW392.42 g/mol
LogP-0.35
Rot. Bonds5

About N-[(3R,5S)-1-cyano-5-(1,5-dihydro-1,2,4-triazol-4-ylmethyl)pyrrolidin-3-yl]-5-(3-cyanophenyl)-2,3-dihydro-1,3-oxazole-2-carboxamide

N-[(3R,5S)-1-cyano-5-(1,5-dihydro-1,2,4-triazol-4-ylmethyl)pyrrolidin-3-yl]-5-(3-cyanophenyl)-2,3-dihydro-1,3-oxazole-2-carboxamide (PubChem CID 175680213) has the molecular formula C19H20N8O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is N-[(3R,5S)-1-cyano-5-(1,5-dihydro-1,2,4-triazol-4-ylmethyl)pyrrolidin-3-yl]-5-(3-cyanophenyl)-2,3-dihydro-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-1-cyano-5-(1,5-dihydro-1,2,4-triazol-4-ylmethyl)pyrrolidin-3-yl]-5-(3-cyanophenyl)-2,3-dihydro-1,3-oxazole-2-carboxamide
PubChem CID175680213
Molecular FormulaC19H20N8O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC NameN-[(3R,5S)-1-cyano-5-(1,5-dihydro-1,2,4-triazol-4-ylmethyl)pyrrolidin-3-yl]-5-(3-cyanophenyl)-2,3-dihydro-1,3-oxazole-2-carboxamide
SMILESN#Cc1cccc(C2=CNC(C(=O)N[C@@H]3C[C@@H](CN4C=NNC4)N(C#N)C3)O2)c1
InChIInChI=1S/C19H20N8O2/c20-6-13-2-1-3-14(4-13)17-7-22-19(29-17)18(28)25-15-5-16(27(8-15)10-21)9-26-11-23-24-12-26/h1-4,7,11,15-16,19,22,24H,5,8-9,12H2,(H,25,28)/t15-,16+,19?/m1/s1
InChIKeyZQDIYIGQOPITEC-IEAUQHRDSA-N
XLogP-0.35
TPSA128.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R,5S)-1-cyano-5-[(dimethylamino)methyl]pyrrolidin-3-yl]-5-(3-cyanophenyl)-1,3-oxazole-2-carboxamide
CID 155212298
5-(5-cyano-2-cyclopropylphenyl)-N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide
CID 168909222
N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide
CID 168909044
(2S,4R)-4-[[4-(3-cyanophenyl)-5-methylpyridine-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
CID 155212225
5-(3-cyanophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1,3,4-oxadiazole-2-carboxamide
CID 129273271
3-(3-cyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 10656346
N-[(3R)-1-[3-(3-cyanophenyl)quinoxalin-2-yl]pyrrolidin-3-yl]-2-methylpropanamide
CID 171505471
N-[(3R,5S)-1-cyano-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide
CID 162363590
2-(3-cyanophenyl)-N-(piperidin-4-ylmethyl)benzamide
CID 46890786
N-(3-acetamidocyclobutyl)-3-(3-cyanophenyl)-N-methyl-1,2-oxazole-5-carboxamide
CID 167818481
4-(3-cyanophenyl)-N-(oxan-4-yl)benzamide
CID 119070352
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CID 59491870

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-1-cyano-5-(1,5-dihydro-1,2,4-triazol-4-ylmethyl)pyrrolidin-3-yl]-5-(3-cyanophenyl)-2,3-dihydro-1,3-oxazole-2-carboxamide?
The IUPAC name of N-[(3R,5S)-1-cyano-5-(1,5-dihydro-1,2,4-triazol-4-ylmethyl)pyrrolidin-3-yl]-5-(3-cyanophenyl)-2,3-dihydro-1,3-oxazole-2-carboxamide (CID 175680213) is N-[(3R,5S)-1-cyano-5-(1,5-dihydro-1,2,4-triazol-4-ylmethyl)pyrrolidin-3-yl]-5-(3-cyanophenyl)-2,3-dihydro-1,3-oxazole-2-carboxamide.
What is the SMILES notation for N-[(3R,5S)-1-cyano-5-(1,5-dihydro-1,2,4-triazol-4-ylmethyl)pyrrolidin-3-yl]-5-(3-cyanophenyl)-2,3-dihydro-1,3-oxazole-2-carboxamide?
The canonical SMILES for N-[(3R,5S)-1-cyano-5-(1,5-dihydro-1,2,4-triazol-4-ylmethyl)pyrrolidin-3-yl]-5-(3-cyanophenyl)-2,3-dihydro-1,3-oxazole-2-carboxamide is N#Cc1cccc(C2=CNC(C(=O)N[C@@H]3C[C@@H](CN4C=NNC4)N(C#N)C3)O2)c1.
What is the InChIKey of N-[(3R,5S)-1-cyano-5-(1,5-dihydro-1,2,4-triazol-4-ylmethyl)pyrrolidin-3-yl]-5-(3-cyanophenyl)-2,3-dihydro-1,3-oxazole-2-carboxamide?
The InChIKey is ZQDIYIGQOPITEC-IEAUQHRDSA-N. The full InChI is InChI=1S/C19H20N8O2/c20-6-13-2-1-3-14(4-13)17-7-22-19(29-17)18(28)25-15-5-16(27(8-15)10-21)9-26-11-23-24-12-26/h1-4,7,11,15-16,19,22,24H,5,8-9,12H2,(H,25,28)/t15-,16+,19?/m1/s1.
What are the key properties of N-[(3R,5S)-1-cyano-5-(1,5-dihydro-1,2,4-triazol-4-ylmethyl)pyrrolidin-3-yl]-5-(3-cyanophenyl)-2,3-dihydro-1,3-oxazole-2-carboxamide?
N-[(3R,5S)-1-cyano-5-(1,5-dihydro-1,2,4-triazol-4-ylmethyl)pyrrolidin-3-yl]-5-(3-cyanophenyl)-2,3-dihydro-1,3-oxazole-2-carboxamide has a molecular weight of 392.42 g/mol, XLogP of -0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-1-cyano-5-(1,5-dihydro-1,2,4-triazol-4-ylmethyl)pyrrolidin-3-yl]-5-(3-cyanophenyl)-2,3-dihydro-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 175680213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).