2,2-dimethyl-N-[4-[[(E)-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]propanamide

C20H23N7O2S — CID 53483290

IUPAC2,2-dimethyl-N-[4-[[(E)-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]propanamide
SMILESC=CCn1nnnc1/C(=N/OCc1csc(NC(=O)C(C)(C)C)n1)c1ccccc1
InChIInChI=1S/C20H23N7O2S/c1-5-11-27-17(23-25-26-27)16(14-9-7-6-8-10-14)24-29-12-15-13-30-19(21-15)22-18(28)20(2,3)4/h5-10,13H,1,11-12H2,2-4H3,(H,21,22,28)/b24-16+
InChIKeyNXYOVHXVHPEPNA-LFVJCYFKSA-N
MW425.52 g/mol
LogP3.27
Rot. Bonds8

About 2,2-dimethyl-N-[4-[[(E)-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]propanamide

2,2-dimethyl-N-[4-[[(E)-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]propanamide (PubChem CID 53483290) has the molecular formula C20H23N7O2S and a molecular weight of 425.52 g/mol. Its IUPAC name is 2,2-dimethyl-N-[4-[[(E)-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[4-[[(E)-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]propanamide
PubChem CID53483290
Molecular FormulaC20H23N7O2S
Molecular Weight425.52 g/mol
Exact Mass425.16
IUPAC Name2,2-dimethyl-N-[4-[[(E)-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]propanamide
SMILESC=CCn1nnnc1/C(=N/OCc1csc(NC(=O)C(C)(C)C)n1)c1ccccc1
InChIInChI=1S/C20H23N7O2S/c1-5-11-27-17(23-25-26-27)16(14-9-7-6-8-10-14)24-29-12-15-13-30-19(21-15)22-18(28)20(2,3)4/h5-10,13H,1,11-12H2,2-4H3,(H,21,22,28)/b24-16+
InChIKeyNXYOVHXVHPEPNA-LFVJCYFKSA-N
XLogP3.27
TPSA107.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]hexanamide
CID 58806356
3,3-dicyclopropyl-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 66547557
2-cyclohexyloxy-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide
CID 53247701
tert-butyl N-[4-[[[(4-fluoro-3-methylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]carbamate
CID 86647360
2-cyclohexylidene-N-[4-[[(E)-[(5-methyltetrazol-1-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide
CID 66547204
N-[4-[[(Z)-[(5-methylthiadiazol-4-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-phenylsulfanylacetamide
CID 54578644
2,2-bis(2-methoxyethoxy)-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide
CID 89272897
[2-(carboxyamino)-1,3-thiazol-4-yl]-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]carbamic acid
CID 174995852
(E)-3-cyclopropyl-N-[4-[[(E)-[(5-methyltetrazol-1-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 66547205
phenylmethanimine;N-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]hydroxylamine
CID 174779210
N-methyl-6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]pyridin-2-amine
CID 59582521
N-[4-[[(Z)-1-phenylethylideneamino]oxymethyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 59870815

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[4-[[(E)-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[4-[[(E)-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]propanamide (CID 53483290) is 2,2-dimethyl-N-[4-[[(E)-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[4-[[(E)-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[4-[[(E)-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]propanamide is C=CCn1nnnc1/C(=N/OCc1csc(NC(=O)C(C)(C)C)n1)c1ccccc1.
What is the InChIKey of 2,2-dimethyl-N-[4-[[(E)-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]propanamide?
The InChIKey is NXYOVHXVHPEPNA-LFVJCYFKSA-N. The full InChI is InChI=1S/C20H23N7O2S/c1-5-11-27-17(23-25-26-27)16(14-9-7-6-8-10-14)24-29-12-15-13-30-19(21-15)22-18(28)20(2,3)4/h5-10,13H,1,11-12H2,2-4H3,(H,21,22,28)/b24-16+.
What are the key properties of 2,2-dimethyl-N-[4-[[(E)-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]propanamide?
2,2-dimethyl-N-[4-[[(E)-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]propanamide has a molecular weight of 425.52 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[4-[[(E)-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 53483290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).