3-ethoxy-2-methyl-3-methylsulfanyl-N-[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide

C22H27N7O3S — CID 123966477

IUPAC3-ethoxy-2-methyl-3-methylsulfanyl-N-[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide
SMILESCCOC(SC)C(C)C(=O)Nc1cccc(CON=C(c2ccccc2)c2nnnn2C)n1
InChIInChI=1S/C22H27N7O3S/c1-5-31-22(33-4)15(2)21(30)24-18-13-9-12-17(23-18)14-32-26-19(16-10-7-6-8-11-16)20-25-27-28-29(20)3/h6-13,15,22H,5,14H2,1-4H3,(H,23,24,30)
InChIKeyOVVZEUOGXDKVQO-UHFFFAOYSA-N
MW469.57 g/mol
LogP2.87
Rot. Bonds11

About 3-ethoxy-2-methyl-3-methylsulfanyl-N-[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide

3-ethoxy-2-methyl-3-methylsulfanyl-N-[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide (PubChem CID 123966477) has the molecular formula C22H27N7O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is 3-ethoxy-2-methyl-3-methylsulfanyl-N-[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name3-ethoxy-2-methyl-3-methylsulfanyl-N-[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide
PubChem CID123966477
Molecular FormulaC22H27N7O3S
Molecular Weight469.57 g/mol
Exact Mass469.19
IUPAC Name3-ethoxy-2-methyl-3-methylsulfanyl-N-[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide
SMILESCCOC(SC)C(C)C(=O)Nc1cccc(CON=C(c2ccccc2)c2nnnn2C)n1
InChIInChI=1S/C22H27N7O3S/c1-5-31-22(33-4)15(2)21(30)24-18-13-9-12-17(23-18)14-32-26-19(16-10-7-6-8-11-16)20-25-27-28-29(20)3/h6-13,15,22H,5,14H2,1-4H3,(H,23,24,30)
InChIKeyOVVZEUOGXDKVQO-UHFFFAOYSA-N
XLogP2.87
TPSA116.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 52.87
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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Related Compounds

2-ethoxy-2-ethylsulfanyl-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]acetamide
CID 89272788
2,3-dimethyl-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]-4-propan-2-yloxyhexanamide
CID 89272931
3-methoxy-2-methyl-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide
CID 89272926
6-ethoxy-6-methoxy-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]hexanamide
CID 89272903
(1-ethoxycyclopropyl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
CID 89272899
N-methyl-6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]pyridin-2-amine
CID 59582521
(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
2,2-bis(2-methoxyethoxy)-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide
CID 89272897
5-fluoro-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]-1,3-dioxane-2-carboxamide
CID 89272898
3,3-dimethoxy-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide;3,3-dimethoxypropanoic acid;6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]pyridin-2-amine
CID 172934086
[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]methanamine
CID 86653133

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-methyl-3-methylsulfanyl-N-[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide?
The IUPAC name of 3-ethoxy-2-methyl-3-methylsulfanyl-N-[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide (CID 123966477) is 3-ethoxy-2-methyl-3-methylsulfanyl-N-[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide.
What is the SMILES notation for 3-ethoxy-2-methyl-3-methylsulfanyl-N-[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide?
The canonical SMILES for 3-ethoxy-2-methyl-3-methylsulfanyl-N-[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide is CCOC(SC)C(C)C(=O)Nc1cccc(CON=C(c2ccccc2)c2nnnn2C)n1.
What is the InChIKey of 3-ethoxy-2-methyl-3-methylsulfanyl-N-[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide?
The InChIKey is OVVZEUOGXDKVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3S/c1-5-31-22(33-4)15(2)21(30)24-18-13-9-12-17(23-18)14-32-26-19(16-10-7-6-8-11-16)20-25-27-28-29(20)3/h6-13,15,22H,5,14H2,1-4H3,(H,23,24,30).
What are the key properties of 3-ethoxy-2-methyl-3-methylsulfanyl-N-[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide?
3-ethoxy-2-methyl-3-methylsulfanyl-N-[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide has a molecular weight of 469.57 g/mol, XLogP of 2.87, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-methyl-3-methylsulfanyl-N-[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide is sourced from PubChem (CID 123966477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).