2-ethoxy-2-ethylsulfanyl-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]acetamide

C21H25N7O3S — CID 89272788

IUPAC2-ethoxy-2-ethylsulfanyl-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]acetamide
SMILESCCOC(SCC)C(=O)Nc1cccc(CO/N=C(/c2ccccc2)c2nnnn2C)n1
InChIInChI=1S/C21H25N7O3S/c1-4-30-21(32-5-2)20(29)23-17-13-9-12-16(22-17)14-31-25-18(15-10-7-6-8-11-15)19-24-26-27-28(19)3/h6-13,21H,4-5,14H2,1-3H3,(H,22,23,29)/b25-18-
InChIKeyLOUZUYSAKRDZME-BWAHOGKJSA-N
MW455.54 g/mol
LogP2.63
Rot. Bonds11

About 2-ethoxy-2-ethylsulfanyl-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]acetamide

2-ethoxy-2-ethylsulfanyl-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]acetamide (PubChem CID 89272788) has the molecular formula C21H25N7O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-ethoxy-2-ethylsulfanyl-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-ethoxy-2-ethylsulfanyl-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]acetamide
PubChem CID89272788
Molecular FormulaC21H25N7O3S
Molecular Weight455.54 g/mol
Exact Mass455.17
IUPAC Name2-ethoxy-2-ethylsulfanyl-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]acetamide
SMILESCCOC(SCC)C(=O)Nc1cccc(CO/N=C(/c2ccccc2)c2nnnn2C)n1
InChIInChI=1S/C21H25N7O3S/c1-4-30-21(32-5-2)20(29)23-17-13-9-12-16(22-17)14-31-25-18(15-10-7-6-8-11-15)19-24-26-27-28(19)3/h6-13,21H,4-5,14H2,1-3H3,(H,22,23,29)/b25-18-
InChIKeyLOUZUYSAKRDZME-BWAHOGKJSA-N
XLogP2.63
TPSA116.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-ethylsulfanyl-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]acetamide?
The IUPAC name of 2-ethoxy-2-ethylsulfanyl-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]acetamide (CID 89272788) is 2-ethoxy-2-ethylsulfanyl-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]acetamide.
What is the SMILES notation for 2-ethoxy-2-ethylsulfanyl-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]acetamide?
The canonical SMILES for 2-ethoxy-2-ethylsulfanyl-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]acetamide is CCOC(SCC)C(=O)Nc1cccc(CO/N=C(/c2ccccc2)c2nnnn2C)n1.
What is the InChIKey of 2-ethoxy-2-ethylsulfanyl-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]acetamide?
The InChIKey is LOUZUYSAKRDZME-BWAHOGKJSA-N. The full InChI is InChI=1S/C21H25N7O3S/c1-4-30-21(32-5-2)20(29)23-17-13-9-12-16(22-17)14-31-25-18(15-10-7-6-8-11-15)19-24-26-27-28(19)3/h6-13,21H,4-5,14H2,1-3H3,(H,22,23,29)/b25-18-.
What are the key properties of 2-ethoxy-2-ethylsulfanyl-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]acetamide?
2-ethoxy-2-ethylsulfanyl-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]acetamide has a molecular weight of 455.54 g/mol, XLogP of 2.63, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-ethylsulfanyl-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 89272788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).