2-(3,4-dichloroanilino)-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide

C17H20Cl2N4O2S — CID 3160511

IUPAC2-(3,4-dichloroanilino)-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1csc(Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H20Cl2N4O2S/c18-13-3-2-12(10-14(13)19)21-17-22-15(11-26-17)16(24)20-4-1-5-23-6-8-25-9-7-23/h2-3,10-11H,1,4-9H2,(H,20,24)(H,21,22)
InChIKeyJGUQNTLJTBANAX-UHFFFAOYSA-N
MW415.35 g/mol
LogP3.65
Rot. Bonds7

About 2-(3,4-dichloroanilino)-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide

2-(3,4-dichloroanilino)-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide (PubChem CID 3160511) has the molecular formula C17H20Cl2N4O2S and a molecular weight of 415.35 g/mol. Its IUPAC name is 2-(3,4-dichloroanilino)-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-dichloroanilino)-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide
PubChem CID3160511
Molecular FormulaC17H20Cl2N4O2S
Molecular Weight415.35 g/mol
Exact Mass414.07
IUPAC Name2-(3,4-dichloroanilino)-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1csc(Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H20Cl2N4O2S/c18-13-3-2-12(10-14(13)19)21-17-22-15(11-26-17)16(24)20-4-1-5-23-6-8-25-9-7-23/h2-3,10-11H,1,4-9H2,(H,20,24)(H,21,22)
InChIKeyJGUQNTLJTBANAX-UHFFFAOYSA-N
XLogP3.65
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.35
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloroanilino)-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(3,4-dichloroanilino)-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide (CID 3160511) is 2-(3,4-dichloroanilino)-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(3,4-dichloroanilino)-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(3,4-dichloroanilino)-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide is O=C(NCCCN1CCOCC1)c1csc(Nc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 2-(3,4-dichloroanilino)-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide?
The InChIKey is JGUQNTLJTBANAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N4O2S/c18-13-3-2-12(10-14(13)19)21-17-22-15(11-26-17)16(24)20-4-1-5-23-6-8-25-9-7-23/h2-3,10-11H,1,4-9H2,(H,20,24)(H,21,22).
What are the key properties of 2-(3,4-dichloroanilino)-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide?
2-(3,4-dichloroanilino)-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide has a molecular weight of 415.35 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloroanilino)-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3160511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).