N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide

C18H21N3O3S — CID 6884719

IUPACN-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2ccccn2)ccc1OC(C)C
InChIInChI=1S/C18H21N3O3S/c1-13(2)24-15-8-7-14(10-16(15)23-3)11-20-21-17(22)12-25-18-6-4-5-9-19-18/h4-11,13H,12H2,1-3H3,(H,21,22)/b20-11+
InChIKeyZRBVRNAACVXKKM-RGVLZGJSSA-N
MW359.45 g/mol
LogP3.12
Rot. Bonds8

About N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide

N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide (PubChem CID 6884719) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
PubChem CID6884719
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC NameN-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2ccccn2)ccc1OC(C)C
InChIInChI=1S/C18H21N3O3S/c1-13(2)24-15-8-7-14(10-16(15)23-3)11-20-21-17(22)12-25-18-6-4-5-9-19-18/h4-11,13H,12H2,1-3H3,(H,21,22)/b20-11+
InChIKeyZRBVRNAACVXKKM-RGVLZGJSSA-N
XLogP3.12
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide?
The IUPAC name of N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide (CID 6884719) is N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide.
What is the SMILES notation for N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide?
The canonical SMILES for N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide is COc1cc(/C=N/NC(=O)CSc2ccccn2)ccc1OC(C)C.
What is the InChIKey of N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide?
The InChIKey is ZRBVRNAACVXKKM-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-13(2)24-15-8-7-14(10-16(15)23-3)11-20-21-17(22)12-25-18-6-4-5-9-19-18/h4-11,13H,12H2,1-3H3,(H,21,22)/b20-11+.
What are the key properties of N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide?
N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide has a molecular weight of 359.45 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide is sourced from PubChem (CID 6884719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).