2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-[4-[(dimethyl-λ4-sulfanylidene)amino]phenyl]-2-iminoacetamide

C23H23Cl2N5O2S — CID 156577912

IUPAC2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-[4-[(dimethyl-λ4-sulfanylidene)amino]phenyl]-2-iminoacetamide
SMILES[H]/N=C(\C(=O)Nc1ccc(N=S(C)C)cc1)c1cc(OC(C)c2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C23H23Cl2N5O2S/c1-13(21-18(24)11-28-12-19(21)25)32-16-8-9-20(26)17(10-16)22(27)23(31)29-14-4-6-15(7-5-14)30-33(2)3/h4-13,27H,26H2,1-3H3,(H,29,31)/b27-22-
InChIKeyZIFCLWPCQJWYKA-QYQHSDTDSA-N
MW504.44 g/mol
LogP5.81
Rot. Bonds7

About 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-[4-[(dimethyl-λ4-sulfanylidene)amino]phenyl]-2-iminoacetamide

2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-[4-[(dimethyl-λ4-sulfanylidene)amino]phenyl]-2-iminoacetamide (PubChem CID 156577912) has the molecular formula C23H23Cl2N5O2S and a molecular weight of 504.44 g/mol. Its IUPAC name is 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-[4-[(dimethyl-λ4-sulfanylidene)amino]phenyl]-2-iminoacetamide.

Molecular Properties

Compound Name2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-[4-[(dimethyl-λ4-sulfanylidene)amino]phenyl]-2-iminoacetamide
PubChem CID156577912
Molecular FormulaC23H23Cl2N5O2S
Molecular Weight504.44 g/mol
Exact Mass503.09
IUPAC Name2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-[4-[(dimethyl-λ4-sulfanylidene)amino]phenyl]-2-iminoacetamide
SMILES[H]/N=C(\C(=O)Nc1ccc(N=S(C)C)cc1)c1cc(OC(C)c2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C23H23Cl2N5O2S/c1-13(21-18(24)11-28-12-19(21)25)32-16-8-9-20(26)17(10-16)22(27)23(31)29-14-4-6-15(7-5-14)30-33(2)3/h4-13,27H,26H2,1-3H3,(H,29,31)/b27-22-
InChIKeyZIFCLWPCQJWYKA-QYQHSDTDSA-N
XLogP5.81
TPSA113.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.44
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[6-Amino-3-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-fluorophenyl]-2-iminoacetaldehyde
CID 126481389
2-[2-Amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-fluorophenyl]-2-iminoacetaldehyde
CID 126481444
N-[(E)-1-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-1-imino-3-methylpent-2-en-2-yl]-5-fluoro-2-methyl-4-piperidin-1-ylaniline
CID 145231331
2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-[4-(3,5-dimethylpiperazin-1-yl)-3-fluorophenyl]-2-iminoacetamide
CID 170181532
N-[4-[(3-fluorophenyl)methoxy]-2-methylphenyl]-3-pyridin-2-ylpropanamide
CID 60236342
2-(4-chloro-3-tetradecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide
CID 19924187
2-(4-chloro-3-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide bromide
CID 19924257
N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide bromide
CID 19924456
N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide
CID 19924457
N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]-2-(3-tetradecoxyphenyl)acetamide
CID 19924760
2-(4-chloro-3-hexadecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide
CID 19924809
Methyl 2-[2-(2,6-dichloroanilino)-5-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]acetate
CID 44253395

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-[4-[(dimethyl-λ4-sulfanylidene)amino]phenyl]-2-iminoacetamide?
The IUPAC name of 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-[4-[(dimethyl-λ4-sulfanylidene)amino]phenyl]-2-iminoacetamide (CID 156577912) is 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-[4-[(dimethyl-λ4-sulfanylidene)amino]phenyl]-2-iminoacetamide.
What is the SMILES notation for 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-[4-[(dimethyl-λ4-sulfanylidene)amino]phenyl]-2-iminoacetamide?
The canonical SMILES for 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-[4-[(dimethyl-λ4-sulfanylidene)amino]phenyl]-2-iminoacetamide is [H]/N=C(\C(=O)Nc1ccc(N=S(C)C)cc1)c1cc(OC(C)c2c(Cl)cncc2Cl)ccc1N.
What is the InChIKey of 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-[4-[(dimethyl-λ4-sulfanylidene)amino]phenyl]-2-iminoacetamide?
The InChIKey is ZIFCLWPCQJWYKA-QYQHSDTDSA-N. The full InChI is InChI=1S/C23H23Cl2N5O2S/c1-13(21-18(24)11-28-12-19(21)25)32-16-8-9-20(26)17(10-16)22(27)23(31)29-14-4-6-15(7-5-14)30-33(2)3/h4-13,27H,26H2,1-3H3,(H,29,31)/b27-22-.
What are the key properties of 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-[4-[(dimethyl-λ4-sulfanylidene)amino]phenyl]-2-iminoacetamide?
2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-[4-[(dimethyl-λ4-sulfanylidene)amino]phenyl]-2-iminoacetamide has a molecular weight of 504.44 g/mol, XLogP of 5.81, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-[4-[(dimethyl-λ4-sulfanylidene)amino]phenyl]-2-iminoacetamide is sourced from PubChem (CID 156577912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).