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

C21H23N7O2S — CID 66547204

IUPAC2-cyclohexylidene-N-[4-[[(E)-[(5-methyltetrazol-1-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide
SMILESCc1nnnn1/C(=N/OCc1csc(NC(=O)C=C2CCCCC2)n1)c1ccccc1
InChIInChI=1S/C21H23N7O2S/c1-15-24-26-27-28(15)20(17-10-6-3-7-11-17)25-30-13-18-14-31-21(22-18)23-19(29)12-16-8-4-2-5-9-16/h3,6-7,10-12,14H,2,4-5,8-9,13H2,1H3,(H,22,23,29)/b25-20+
InChIKeyDXDUVYCONODOBZ-LKUDQCMESA-N
MW437.53 g/mol
LogP3.69
Rot. Bonds6

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

2-cyclohexylidene-N-[4-[[(E)-[(5-methyltetrazol-1-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 66547204) has the molecular formula C21H23N7O2S and a molecular weight of 437.53 g/mol. Its IUPAC name is 2-cyclohexylidene-N-[4-[[(E)-[(5-methyltetrazol-1-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-cyclohexylidene-N-[4-[[(E)-[(5-methyltetrazol-1-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide
PubChem CID66547204
Molecular FormulaC21H23N7O2S
Molecular Weight437.53 g/mol
Exact Mass437.16
IUPAC Name2-cyclohexylidene-N-[4-[[(E)-[(5-methyltetrazol-1-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide
SMILESCc1nnnn1/C(=N/OCc1csc(NC(=O)C=C2CCCCC2)n1)c1ccccc1
InChIInChI=1S/C21H23N7O2S/c1-15-24-26-27-28(15)20(17-10-6-3-7-11-17)25-30-13-18-14-31-21(22-18)23-19(29)12-16-8-4-2-5-9-16/h3,6-7,10-12,14H,2,4-5,8-9,13H2,1H3,(H,22,23,29)/b25-20+
InChIKeyDXDUVYCONODOBZ-LKUDQCMESA-N
XLogP3.69
TPSA107.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-cyclopropyl-N-[4-[[(E)-[(5-methyltetrazol-1-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 66547205
3,3-dicyclopropyl-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 66547557
4-[[[(5-methyltetrazol-1-yl)-thiophen-3-ylmethylidene]amino]oxymethyl]-1,3-thiazol-2-amine
CID 76677915
N-[4-[[(Z)-1-phenylethylideneamino]oxymethyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 59870815
2-cyclohexyloxy-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide
CID 53247701
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-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]hexanamide
CID 58806356
N-[4-[[(Z)-[(5-methylthiadiazol-4-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-phenylsulfanylacetamide
CID 54578644
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 46560108
(2-phenyl-1,3-thiazol-4-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
CID 31222687
3-[[(E)-[(3-chlorophenyl)-(5-methyltetrazol-1-yl)methylidene]amino]oxymethyl]-1,2,4-thiadiazol-5-amine;N-[3-[[(E)-[(3-chlorophenyl)-(5-methyltetrazol-1-yl)methylidene]amino]oxymethyl]-1,2,4-thiadiazol-5-yl]hexanamide
CID 172981054
[4-(methoxymethyl)-1,3-thiazol-2-yl]carbamic acid
CID 87285914

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylidene-N-[4-[[(E)-[(5-methyltetrazol-1-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-cyclohexylidene-N-[4-[[(E)-[(5-methyltetrazol-1-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide (CID 66547204) is 2-cyclohexylidene-N-[4-[[(E)-[(5-methyltetrazol-1-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-cyclohexylidene-N-[4-[[(E)-[(5-methyltetrazol-1-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-cyclohexylidene-N-[4-[[(E)-[(5-methyltetrazol-1-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide is Cc1nnnn1/C(=N/OCc1csc(NC(=O)C=C2CCCCC2)n1)c1ccccc1.
What is the InChIKey of 2-cyclohexylidene-N-[4-[[(E)-[(5-methyltetrazol-1-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is DXDUVYCONODOBZ-LKUDQCMESA-N. The full InChI is InChI=1S/C21H23N7O2S/c1-15-24-26-27-28(15)20(17-10-6-3-7-11-17)25-30-13-18-14-31-21(22-18)23-19(29)12-16-8-4-2-5-9-16/h3,6-7,10-12,14H,2,4-5,8-9,13H2,1H3,(H,22,23,29)/b25-20+.
What are the key properties of 2-cyclohexylidene-N-[4-[[(E)-[(5-methyltetrazol-1-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide?
2-cyclohexylidene-N-[4-[[(E)-[(5-methyltetrazol-1-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 437.53 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylidene-N-[4-[[(E)-[(5-methyltetrazol-1-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 66547204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).