3,3-dicyclopropyl-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]prop-2-enamide

C22H23N7O2S — CID 66547557

IUPAC3,3-dicyclopropyl-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]prop-2-enamide
SMILESCn1nnnc1/C(=N/OCc1csc(NC(=O)C=C(C2CC2)C2CC2)n1)c1ccccc1
InChIInChI=1S/C22H23N7O2S/c1-29-21(25-27-28-29)20(16-5-3-2-4-6-16)26-31-12-17-13-32-22(23-17)24-19(30)11-18(14-7-8-14)15-9-10-15/h2-6,11,13-15H,7-10,12H2,1H3,(H,23,24,30)/b26-20+
InChIKeyOGHIIWYCJPRJIP-LHLOQNFPSA-N
MW449.54 g/mol
LogP3.32
Rot. Bonds9

About 3,3-dicyclopropyl-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]prop-2-enamide

3,3-dicyclopropyl-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 66547557) has the molecular formula C22H23N7O2S and a molecular weight of 449.54 g/mol. Its IUPAC name is 3,3-dicyclopropyl-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3,3-dicyclopropyl-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID66547557
Molecular FormulaC22H23N7O2S
Molecular Weight449.54 g/mol
Exact Mass449.16
IUPAC Name3,3-dicyclopropyl-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]prop-2-enamide
SMILESCn1nnnc1/C(=N/OCc1csc(NC(=O)C=C(C2CC2)C2CC2)n1)c1ccccc1
InChIInChI=1S/C22H23N7O2S/c1-29-21(25-27-28-29)20(16-5-3-2-4-6-16)26-31-12-17-13-32-22(23-17)24-19(30)11-18(14-7-8-14)15-9-10-15/h2-6,11,13-15H,7-10,12H2,1H3,(H,23,24,30)/b26-20+
InChIKeyOGHIIWYCJPRJIP-LHLOQNFPSA-N
XLogP3.32
TPSA107.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3,3-dicyclopropyl-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]hexanamide
CID 58806356
2-cyclohexyloxy-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide
CID 53247701
(E)-3-cyclopropyl-N-[4-[[(E)-[(5-methyltetrazol-1-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 66547205
2,2-dimethyl-N-[4-[[(E)-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]propanamide
CID 53483290
[2-(carboxyamino)-1,3-thiazol-4-yl]-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]carbamic acid
CID 174995852
tert-butyl N-[4-[[[(4-fluoro-3-methylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]carbamate
CID 86647360
N-methyl-6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]pyridin-2-amine
CID 59582521
[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl] N-aminocarbamate
CID 150170848
5-methoxy-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]pentanamide
CID 89272878
2-cyclohexylidene-N-[4-[[(E)-[(5-methyltetrazol-1-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide
CID 66547204
5-fluoro-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]-1,3-dioxane-2-carboxamide
CID 89272898
N-[4-[[(Z)-1-phenylethylideneamino]oxymethyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 59870815

Frequently Asked Questions

What is the IUPAC name of 3,3-dicyclopropyl-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of 3,3-dicyclopropyl-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]prop-2-enamide (CID 66547557) is 3,3-dicyclopropyl-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for 3,3-dicyclopropyl-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for 3,3-dicyclopropyl-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]prop-2-enamide is Cn1nnnc1/C(=N/OCc1csc(NC(=O)C=C(C2CC2)C2CC2)n1)c1ccccc1.
What is the InChIKey of 3,3-dicyclopropyl-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is OGHIIWYCJPRJIP-LHLOQNFPSA-N. The full InChI is InChI=1S/C22H23N7O2S/c1-29-21(25-27-28-29)20(16-5-3-2-4-6-16)26-31-12-17-13-32-22(23-17)24-19(30)11-18(14-7-8-14)15-9-10-15/h2-6,11,13-15H,7-10,12H2,1H3,(H,23,24,30)/b26-20+.
What are the key properties of 3,3-dicyclopropyl-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]prop-2-enamide?
3,3-dicyclopropyl-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 449.54 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dicyclopropyl-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 66547557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).