N-[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-5-formylbenzimidazol-2-yl]-1,2-oxazole-5-carboxamide

C20H18N6O4 — CID 90045352

IUPACN-[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-5-formylbenzimidazol-2-yl]-1,2-oxazole-5-carboxamide
SMILESN#CCC(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccno2)nc2cc(C=O)ccc21
InChIInChI=1S/C20H18N6O4/c21-7-5-18(28)25-9-1-2-14(25)11-26-16-4-3-13(12-27)10-15(16)23-20(26)24-19(29)17-6-8-22-30-17/h3-4,6,8,10,12,14H,1-2,5,9,11H2,(H,23,24,29)/t14-/m1/s1
InChIKeySGRTVPQKXHORDC-CQSZACIVSA-N
MW406.40 g/mol
LogP1.99
Rot. Bonds6

About N-[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-5-formylbenzimidazol-2-yl]-1,2-oxazole-5-carboxamide

N-[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-5-formylbenzimidazol-2-yl]-1,2-oxazole-5-carboxamide (PubChem CID 90045352) has the molecular formula C20H18N6O4 and a molecular weight of 406.40 g/mol. Its IUPAC name is N-[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-5-formylbenzimidazol-2-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-5-formylbenzimidazol-2-yl]-1,2-oxazole-5-carboxamide
PubChem CID90045352
Molecular FormulaC20H18N6O4
Molecular Weight406.40 g/mol
Exact Mass406.14
IUPAC NameN-[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-5-formylbenzimidazol-2-yl]-1,2-oxazole-5-carboxamide
SMILESN#CCC(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccno2)nc2cc(C=O)ccc21
InChIInChI=1S/C20H18N6O4/c21-7-5-18(28)25-9-1-2-14(25)11-26-16-4-3-13(12-27)10-15(16)23-20(26)24-19(29)17-6-8-22-30-17/h3-4,6,8,10,12,14H,1-2,5,9,11H2,(H,23,24,29)/t14-/m1/s1
InChIKeySGRTVPQKXHORDC-CQSZACIVSA-N
XLogP1.99
TPSA134.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-5-formylbenzimidazol-2-yl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-5-formylbenzimidazol-2-yl]-1,2-oxazole-5-carboxamide (CID 90045352) is N-[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-5-formylbenzimidazol-2-yl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-5-formylbenzimidazol-2-yl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-5-formylbenzimidazol-2-yl]-1,2-oxazole-5-carboxamide is N#CCC(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccno2)nc2cc(C=O)ccc21.
What is the InChIKey of N-[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-5-formylbenzimidazol-2-yl]-1,2-oxazole-5-carboxamide?
The InChIKey is SGRTVPQKXHORDC-CQSZACIVSA-N. The full InChI is InChI=1S/C20H18N6O4/c21-7-5-18(28)25-9-1-2-14(25)11-26-16-4-3-13(12-27)10-15(16)23-20(26)24-19(29)17-6-8-22-30-17/h3-4,6,8,10,12,14H,1-2,5,9,11H2,(H,23,24,29)/t14-/m1/s1.
What are the key properties of N-[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-5-formylbenzimidazol-2-yl]-1,2-oxazole-5-carboxamide?
N-[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-5-formylbenzimidazol-2-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 406.40 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-5-formylbenzimidazol-2-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 90045352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).