N'-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide

C19H28N4O2S — CID 76870759

IUPACN'-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide
SMILESCc1nc(CC(N)=NOCC(=O)c2cc(C)n(CCC(C)C)c2C)cs1
InChIInChI=1S/C19H28N4O2S/c1-12(2)6-7-23-13(3)8-17(14(23)4)18(24)10-25-22-19(20)9-16-11-26-15(5)21-16/h8,11-12H,6-7,9-10H2,1-5H3,(H2,20,22)
InChIKeyVWCPXKGITIYANP-UHFFFAOYSA-N
MW376.53 g/mol
LogP3.63
Rot. Bonds9

About N'-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide

N'-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide (PubChem CID 76870759) has the molecular formula C19H28N4O2S and a molecular weight of 376.53 g/mol. Its IUPAC name is N'-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide.

Molecular Properties

Compound NameN'-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide
PubChem CID76870759
Molecular FormulaC19H28N4O2S
Molecular Weight376.53 g/mol
Exact Mass376.19
IUPAC NameN'-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide
SMILESCc1nc(CC(N)=NOCC(=O)c2cc(C)n(CCC(C)C)c2C)cs1
InChIInChI=1S/C19H28N4O2S/c1-12(2)6-7-23-13(3)8-17(14(23)4)18(24)10-25-22-19(20)9-16-11-26-15(5)21-16/h8,11-12H,6-7,9-10H2,1-5H3,(H2,20,22)
InChIKeyVWCPXKGITIYANP-UHFFFAOYSA-N
XLogP3.63
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 60523791
N'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-(4-methyl-1,3-thiazol-2-yl)ethanimidamide
CID 78903928
[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 4-methylsulfinylbenzoate
CID 55368208
2-chloro-1-[2,5-dimethyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrol-3-yl]propan-1-one
CID 106038781
2-[[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-(3-methylphenyl)acetamide
CID 75134438
[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 43030327
N'-[(3,5-dimethylphenyl)methoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide
CID 76870733
[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate
CID 18290647
2-[[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-(3-iodophenyl)acetamide
CID 75136872
3-chloro-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]propan-1-one
CID 116791144
N'-[(3-methyl-1,2-oxazol-5-yl)methoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide
CID 76889668
1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[2-(hydroxymethyl)phenoxy]ethanone
CID 78880776

Frequently Asked Questions

What is the IUPAC name of N'-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide?
The IUPAC name of N'-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide (CID 76870759) is N'-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide.
What is the SMILES notation for N'-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide?
The canonical SMILES for N'-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide is Cc1nc(CC(N)=NOCC(=O)c2cc(C)n(CCC(C)C)c2C)cs1.
What is the InChIKey of N'-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide?
The InChIKey is VWCPXKGITIYANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2S/c1-12(2)6-7-23-13(3)8-17(14(23)4)18(24)10-25-22-19(20)9-16-11-26-15(5)21-16/h8,11-12H,6-7,9-10H2,1-5H3,(H2,20,22).
What are the key properties of N'-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide?
N'-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide has a molecular weight of 376.53 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide is sourced from PubChem (CID 76870759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).