2-[3,4-dichloro-N-(cyanomethyl)anilino]-N-methyl-N-[2-morpholin-4-yl-1-(4-thiophen-3-ylphenyl)ethyl]acetamide

C27H28Cl2N4O2S — CID 142734315

IUPAC2-[3,4-dichloro-N-(cyanomethyl)anilino]-N-methyl-N-[2-morpholin-4-yl-1-(4-thiophen-3-ylphenyl)ethyl]acetamide
SMILESCN(C(=O)CN(CC#N)c1ccc(Cl)c(Cl)c1)C(CN1CCOCC1)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C27H28Cl2N4O2S/c1-31(27(34)18-33(10-9-30)23-6-7-24(28)25(29)16-23)26(17-32-11-13-35-14-12-32)21-4-2-20(3-5-21)22-8-15-36-19-22/h2-8,15-16,19,26H,10-14,17-18H2,1H3
InChIKeyWQMVGPMDBPKTOH-UHFFFAOYSA-N
MW543.52 g/mol
LogP5.58
Rot. Bonds9

About 2-[3,4-dichloro-N-(cyanomethyl)anilino]-N-methyl-N-[2-morpholin-4-yl-1-(4-thiophen-3-ylphenyl)ethyl]acetamide

2-[3,4-dichloro-N-(cyanomethyl)anilino]-N-methyl-N-[2-morpholin-4-yl-1-(4-thiophen-3-ylphenyl)ethyl]acetamide (PubChem CID 142734315) has the molecular formula C27H28Cl2N4O2S and a molecular weight of 543.52 g/mol. Its IUPAC name is 2-[3,4-dichloro-N-(cyanomethyl)anilino]-N-methyl-N-[2-morpholin-4-yl-1-(4-thiophen-3-ylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[3,4-dichloro-N-(cyanomethyl)anilino]-N-methyl-N-[2-morpholin-4-yl-1-(4-thiophen-3-ylphenyl)ethyl]acetamide
PubChem CID142734315
Molecular FormulaC27H28Cl2N4O2S
Molecular Weight543.52 g/mol
Exact Mass542.13
IUPAC Name2-[3,4-dichloro-N-(cyanomethyl)anilino]-N-methyl-N-[2-morpholin-4-yl-1-(4-thiophen-3-ylphenyl)ethyl]acetamide
SMILESCN(C(=O)CN(CC#N)c1ccc(Cl)c(Cl)c1)C(CN1CCOCC1)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C27H28Cl2N4O2S/c1-31(27(34)18-33(10-9-30)23-6-7-24(28)25(29)16-23)26(17-32-11-13-35-14-12-32)21-4-2-20(3-5-21)22-8-15-36-19-22/h2-8,15-16,19,26H,10-14,17-18H2,1H3
InChIKeyWQMVGPMDBPKTOH-UHFFFAOYSA-N
XLogP5.58
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.52
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dichloro-N-(cyanomethyl)anilino]-N-methyl-N-[2-morpholin-4-yl-1-(4-thiophen-3-ylphenyl)ethyl]acetamide?
The IUPAC name of 2-[3,4-dichloro-N-(cyanomethyl)anilino]-N-methyl-N-[2-morpholin-4-yl-1-(4-thiophen-3-ylphenyl)ethyl]acetamide (CID 142734315) is 2-[3,4-dichloro-N-(cyanomethyl)anilino]-N-methyl-N-[2-morpholin-4-yl-1-(4-thiophen-3-ylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[3,4-dichloro-N-(cyanomethyl)anilino]-N-methyl-N-[2-morpholin-4-yl-1-(4-thiophen-3-ylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[3,4-dichloro-N-(cyanomethyl)anilino]-N-methyl-N-[2-morpholin-4-yl-1-(4-thiophen-3-ylphenyl)ethyl]acetamide is CN(C(=O)CN(CC#N)c1ccc(Cl)c(Cl)c1)C(CN1CCOCC1)c1ccc(-c2ccsc2)cc1.
What is the InChIKey of 2-[3,4-dichloro-N-(cyanomethyl)anilino]-N-methyl-N-[2-morpholin-4-yl-1-(4-thiophen-3-ylphenyl)ethyl]acetamide?
The InChIKey is WQMVGPMDBPKTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N4O2S/c1-31(27(34)18-33(10-9-30)23-6-7-24(28)25(29)16-23)26(17-32-11-13-35-14-12-32)21-4-2-20(3-5-21)22-8-15-36-19-22/h2-8,15-16,19,26H,10-14,17-18H2,1H3.
What are the key properties of 2-[3,4-dichloro-N-(cyanomethyl)anilino]-N-methyl-N-[2-morpholin-4-yl-1-(4-thiophen-3-ylphenyl)ethyl]acetamide?
2-[3,4-dichloro-N-(cyanomethyl)anilino]-N-methyl-N-[2-morpholin-4-yl-1-(4-thiophen-3-ylphenyl)ethyl]acetamide has a molecular weight of 543.52 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dichloro-N-(cyanomethyl)anilino]-N-methyl-N-[2-morpholin-4-yl-1-(4-thiophen-3-ylphenyl)ethyl]acetamide is sourced from PubChem (CID 142734315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).