N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-1H-benzimidazole-2-carboxamide

C19H20N6O2 — CID 122590884

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-1H-benzimidazole-2-carboxamide
SMILESCc1noc(C)c1-c1ccc2nc(C(=O)N(C)[C@@H]3CCN(C#N)C3)[nH]c2c1
InChIInChI=1S/C19H20N6O2/c1-11-17(12(2)27-23-11)13-4-5-15-16(8-13)22-18(21-15)19(26)24(3)14-6-7-25(9-14)10-20/h4-5,8,14H,6-7,9H2,1-3H3,(H,21,22)/t14-/m1/s1
InChIKeyIJTONWPTRNPZBZ-CQSZACIVSA-N
MW364.41 g/mol
LogP2.46
Rot. Bonds3

About N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-1H-benzimidazole-2-carboxamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-1H-benzimidazole-2-carboxamide (PubChem CID 122590884) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-1H-benzimidazole-2-carboxamide
PubChem CID122590884
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-1H-benzimidazole-2-carboxamide
SMILESCc1noc(C)c1-c1ccc2nc(C(=O)N(C)[C@@H]3CCN(C#N)C3)[nH]c2c1
InChIInChI=1S/C19H20N6O2/c1-11-17(12(2)27-23-11)13-4-5-15-16(8-13)22-18(21-15)19(26)24(3)14-6-7-25(9-14)10-20/h4-5,8,14H,6-7,9H2,1-3H3,(H,21,22)/t14-/m1/s1
InChIKeyIJTONWPTRNPZBZ-CQSZACIVSA-N
XLogP2.46
TPSA102.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.46
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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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-1H-benzimidazole-2-carboxamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-1H-benzimidazole-2-carboxamide (CID 122590884) is N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-1H-benzimidazole-2-carboxamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-1H-benzimidazole-2-carboxamide is Cc1noc(C)c1-c1ccc2nc(C(=O)N(C)[C@@H]3CCN(C#N)C3)[nH]c2c1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-1H-benzimidazole-2-carboxamide?
The InChIKey is IJTONWPTRNPZBZ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-11-17(12(2)27-23-11)13-4-5-15-16(8-13)22-18(21-15)19(26)24(3)14-6-7-25(9-14)10-20/h4-5,8,14H,6-7,9H2,1-3H3,(H,21,22)/t14-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-1H-benzimidazole-2-carboxamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-1H-benzimidazole-2-carboxamide has a molecular weight of 364.41 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 122590884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).