5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3-dichloro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide

C20H27Cl2N5O5S — CID 68509601

About 5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3-dichloro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide

5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3-dichloro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide (PubChem CID 68509601) has the molecular formula C20H27Cl2N5O5S and a molecular weight of 520.44 g/mol. Its IUPAC name is 5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3-dichloro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3-dichloro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
• PubChem CID: 68509601
• Molecular Formula: C20H27Cl2N5O5S
• Molecular Weight: 520.44 g/mol
• Exact Mass: 519.11
• IUPAC Name: 5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3-dichloro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
• SMILES: Cc1ccc(COc2nsc(NC(=O)NCCCN(CCO)CCO)c2C(N)=O)c(Cl)c1Cl
• InChI: InChI=1S/C20H27Cl2N5O5S/c1-12-3-4-13(16(22)15(12)21)11-32-18-14(17(23)30)19(33-26-18)25-20(31)24-5-2-6-27(7-9-28)8-10-29/h3-4,28-29H,2,5-11H2,1H3,(H2,23,30)(H2,24,25,31)
• InChIKey: MYHGPFMZFCAVDA-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 150.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.44
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3-dichloro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide?

The IUPAC name of 5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3-dichloro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide (CID 68509601) is 5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3-dichloro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide.

What is the SMILES notation for 5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3-dichloro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide?

The canonical SMILES for 5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3-dichloro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide is Cc1ccc(COc2nsc(NC(=O)NCCCN(CCO)CCO)c2C(N)=O)c(Cl)c1Cl.

What is the InChIKey of 5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3-dichloro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide?

The InChIKey is MYHGPFMZFCAVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2N5O5S/c1-12-3-4-13(16(22)15(12)21)11-32-18-14(17(23)30)19(33-26-18)25-20(31)24-5-2-6-27(7-9-28)8-10-29/h3-4,28-29H,2,5-11H2,1H3,(H2,23,30)(H2,24,25,31).

What are the key properties of 5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3-dichloro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide?

5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3-dichloro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide has a molecular weight of 520.44 g/mol, XLogP of 2.23, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3-dichloro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 68509601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).