2-cyclohexyloxy-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide

C21H25N7O3S — CID 53247701

IUPAC2-cyclohexyloxy-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide
SMILESCn1nnnc1/C(=N/OCc1csc(NC(=O)COC2CCCCC2)n1)c1ccccc1
InChIInChI=1S/C21H25N7O3S/c1-28-20(24-26-27-28)19(15-8-4-2-5-9-15)25-31-12-16-14-32-21(22-16)23-18(29)13-30-17-10-6-3-7-11-17/h2,4-5,8-9,14,17H,3,6-7,10-13H2,1H3,(H,22,23,29)/b25-19+
InChIKeyXEQJRFQGTZYMRV-NCELDCMTSA-N
MW455.54 g/mol
LogP2.92
Rot. Bonds9

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

2-cyclohexyloxy-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 53247701) has the molecular formula C21H25N7O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-cyclohexyloxy-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-cyclohexyloxy-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide
PubChem CID53247701
Molecular FormulaC21H25N7O3S
Molecular Weight455.54 g/mol
Exact Mass455.17
IUPAC Name2-cyclohexyloxy-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide
SMILESCn1nnnc1/C(=N/OCc1csc(NC(=O)COC2CCCCC2)n1)c1ccccc1
InChIInChI=1S/C21H25N7O3S/c1-28-20(24-26-27-28)19(15-8-4-2-5-9-15)25-31-12-16-14-32-21(22-16)23-18(29)13-30-17-10-6-3-7-11-17/h2,4-5,8-9,14,17H,3,6-7,10-13H2,1H3,(H,22,23,29)/b25-19+
InChIKeyXEQJRFQGTZYMRV-NCELDCMTSA-N
XLogP2.92
TPSA116.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

3,3-dicyclopropyl-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 66547557
N-[4-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]hexanamide
CID 58806356
[2-(carboxyamino)-1,3-thiazol-4-yl]-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]carbamic acid
CID 174995852
methyl 2-[2-[(2-cyclohexyloxyacetyl)amino]-1,3-thiazol-4-yl]acetate
CID 51087089
2,2-dimethyl-N-[4-[[(E)-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]propanamide
CID 53483290
N-[4-[[(Z)-1-phenylethylideneamino]oxymethyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 59870815
tert-butyl N-[4-[[[(4-fluoro-3-methylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]carbamate
CID 86647360
[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]methanamine
CID 86653133
[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl] N-aminocarbamate
CID 150170848
(2E)-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]-2-propoxyiminopropanamide
CID 58567422
5-methoxy-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]pentanamide
CID 89272878
2-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]isoindole-1,3-dione
CID 87259404

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyloxy-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-cyclohexyloxy-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide (CID 53247701) is 2-cyclohexyloxy-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-cyclohexyloxy-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-cyclohexyloxy-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide is Cn1nnnc1/C(=N/OCc1csc(NC(=O)COC2CCCCC2)n1)c1ccccc1.
What is the InChIKey of 2-cyclohexyloxy-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is XEQJRFQGTZYMRV-NCELDCMTSA-N. The full InChI is InChI=1S/C21H25N7O3S/c1-28-20(24-26-27-28)19(15-8-4-2-5-9-15)25-31-12-16-14-32-21(22-16)23-18(29)13-30-17-10-6-3-7-11-17/h2,4-5,8-9,14,17H,3,6-7,10-13H2,1H3,(H,22,23,29)/b25-19+.
What are the key properties of 2-cyclohexyloxy-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide?
2-cyclohexyloxy-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 455.54 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyloxy-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 53247701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).