N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-[[2-(diaminomethylideneamino)acetyl]amino]-N-methylacetamide

C16H21N7O3 — CID 138719042

IUPACN-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-[[2-(diaminomethylideneamino)acetyl]amino]-N-methylacetamide
SMILESCN(Cc1nc(Cc2ccccc2)no1)C(=O)CNC(=O)CN=C(N)N
InChIInChI=1S/C16H21N7O3/c1-23(15(25)9-19-13(24)8-20-16(17)18)10-14-21-12(22-26-14)7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,19,24)(H4,17,18,20)
InChIKeyPKOPUQYCXZHFQS-UHFFFAOYSA-N
MW359.39 g/mol
LogP-0.99
Rot. Bonds8

About N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-[[2-(diaminomethylideneamino)acetyl]amino]-N-methylacetamide

N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-[[2-(diaminomethylideneamino)acetyl]amino]-N-methylacetamide (PubChem CID 138719042) has the molecular formula C16H21N7O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-[[2-(diaminomethylideneamino)acetyl]amino]-N-methylacetamide.

Molecular Properties

Compound NameN-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-[[2-(diaminomethylideneamino)acetyl]amino]-N-methylacetamide
PubChem CID138719042
Molecular FormulaC16H21N7O3
Molecular Weight359.39 g/mol
Exact Mass359.17
IUPAC NameN-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-[[2-(diaminomethylideneamino)acetyl]amino]-N-methylacetamide
SMILESCN(Cc1nc(Cc2ccccc2)no1)C(=O)CNC(=O)CN=C(N)N
InChIInChI=1S/C16H21N7O3/c1-23(15(25)9-19-13(24)8-20-16(17)18)10-14-21-12(22-26-14)7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,19,24)(H4,17,18,20)
InChIKeyPKOPUQYCXZHFQS-UHFFFAOYSA-N
XLogP-0.99
TPSA152.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-[[2-(diaminomethylideneamino)acetyl]amino]-N-methylacetamide?
The IUPAC name of N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-[[2-(diaminomethylideneamino)acetyl]amino]-N-methylacetamide (CID 138719042) is N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-[[2-(diaminomethylideneamino)acetyl]amino]-N-methylacetamide.
What is the SMILES notation for N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-[[2-(diaminomethylideneamino)acetyl]amino]-N-methylacetamide?
The canonical SMILES for N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-[[2-(diaminomethylideneamino)acetyl]amino]-N-methylacetamide is CN(Cc1nc(Cc2ccccc2)no1)C(=O)CNC(=O)CN=C(N)N.
What is the InChIKey of N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-[[2-(diaminomethylideneamino)acetyl]amino]-N-methylacetamide?
The InChIKey is PKOPUQYCXZHFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O3/c1-23(15(25)9-19-13(24)8-20-16(17)18)10-14-21-12(22-26-14)7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,19,24)(H4,17,18,20).
What are the key properties of N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-[[2-(diaminomethylideneamino)acetyl]amino]-N-methylacetamide?
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-[[2-(diaminomethylideneamino)acetyl]amino]-N-methylacetamide has a molecular weight of 359.39 g/mol, XLogP of -0.99, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-[[2-(diaminomethylideneamino)acetyl]amino]-N-methylacetamide is sourced from PubChem (CID 138719042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).