N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide

C18H18N6O2 — CID 9391808

IUPACN-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
SMILESC[C@@H]1C[C@H]1c1ccc(/C=N\NC(=O)Cn2nnc(-c3ccccc3)n2)o1
InChIInChI=1S/C18H18N6O2/c1-12-9-15(12)16-8-7-14(26-16)10-19-20-17(25)11-24-22-18(21-23-24)13-5-3-2-4-6-13/h2-8,10,12,15H,9,11H2,1H3,(H,20,25)/b19-10-/t12-,15-/m1/s1
InChIKeyYENIWPBWCIMXCO-WPMPYRKTSA-N
MW350.38 g/mol
LogP2.21
Rot. Bonds6

About N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide

N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide (PubChem CID 9391808) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
PubChem CID9391808
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC NameN-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
SMILESC[C@@H]1C[C@H]1c1ccc(/C=N\NC(=O)Cn2nnc(-c3ccccc3)n2)o1
InChIInChI=1S/C18H18N6O2/c1-12-9-15(12)16-8-7-14(26-16)10-19-20-17(25)11-24-22-18(21-23-24)13-5-3-2-4-6-13/h2-8,10,12,15H,9,11H2,1H3,(H,20,25)/b19-10-/t12-,15-/m1/s1
InChIKeyYENIWPBWCIMXCO-WPMPYRKTSA-N
XLogP2.21
TPSA98.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(benzylideneamino)-2-(5-phenyltetrazol-2-yl)acetamide
CID 568805
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 6910728
2-[5-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 6896803
N-[[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 3886610
N-[(Z)-(4-methylphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 7728239
N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 1079442
2-(5-phenyltetrazol-2-yl)-N-[(Z)-(2,4,5-trimethylphenyl)methylideneamino]acetamide
CID 8524097
N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 119055721
N-[(Z)-(4-hexoxyphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 7929860
N-[(E)-(3,4-difluorophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 6902043
N-[(2,4-dihydroxyphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 3762135
N-[(3-bromophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 5235899

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide?
The IUPAC name of N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide (CID 9391808) is N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide.
What is the SMILES notation for N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide?
The canonical SMILES for N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide is C[C@@H]1C[C@H]1c1ccc(/C=N\NC(=O)Cn2nnc(-c3ccccc3)n2)o1.
What is the InChIKey of N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide?
The InChIKey is YENIWPBWCIMXCO-WPMPYRKTSA-N. The full InChI is InChI=1S/C18H18N6O2/c1-12-9-15(12)16-8-7-14(26-16)10-19-20-17(25)11-24-22-18(21-23-24)13-5-3-2-4-6-13/h2-8,10,12,15H,9,11H2,1H3,(H,20,25)/b19-10-/t12-,15-/m1/s1.
What are the key properties of N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide?
N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide has a molecular weight of 350.38 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide is sourced from PubChem (CID 9391808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).