N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methyl-2-(phenylcarbamothioylamino)acetamide

C25H22BrCl2N5O2S — CID 18923268

About N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methyl-2-(phenylcarbamothioylamino)acetamide

N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methyl-2-(phenylcarbamothioylamino)acetamide (PubChem CID 18923268) has the molecular formula C25H22BrCl2N5O2S and a molecular weight of 607.36 g/mol. Its IUPAC name is N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methyl-2-(phenylcarbamothioylamino)acetamide.

Molecular Properties

• Compound Name: N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methyl-2-(phenylcarbamothioylamino)acetamide
• PubChem CID: 18923268
• Molecular Formula: C25H22BrCl2N5O2S
• Molecular Weight: 607.36 g/mol
• Exact Mass: 605.01
• IUPAC Name: N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methyl-2-(phenylcarbamothioylamino)acetamide
• SMILES: Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=S)Nc4ccccc4)c3Cl)cccn2c1Br
• InChI: InChI=1S/C25H22BrCl2N5O2S/c1-15-23(26)33-12-6-9-20(24(33)30-15)35-14-17-18(27)10-11-19(22(17)28)32(2)21(34)13-29-25(36)31-16-7-4-3-5-8-16/h3-12H,13-14H2,1-2H3,(H2,29,31,36)
• InChIKey: OVWMBAFDQGADRB-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 70.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.36
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methyl-2-(phenylcarbamothioylamino)acetamide?

The IUPAC name of N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methyl-2-(phenylcarbamothioylamino)acetamide (CID 18923268) is N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methyl-2-(phenylcarbamothioylamino)acetamide.

What is the SMILES notation for N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methyl-2-(phenylcarbamothioylamino)acetamide?

The canonical SMILES for N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methyl-2-(phenylcarbamothioylamino)acetamide is Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=S)Nc4ccccc4)c3Cl)cccn2c1Br.

What is the InChIKey of N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methyl-2-(phenylcarbamothioylamino)acetamide?

The InChIKey is OVWMBAFDQGADRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrCl2N5O2S/c1-15-23(26)33-12-6-9-20(24(33)30-15)35-14-17-18(27)10-11-19(22(17)28)32(2)21(34)13-29-25(36)31-16-7-4-3-5-8-16/h3-12H,13-14H2,1-2H3,(H2,29,31,36).

What are the key properties of N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methyl-2-(phenylcarbamothioylamino)acetamide?

N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methyl-2-(phenylcarbamothioylamino)acetamide has a molecular weight of 607.36 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methyl-2-(phenylcarbamothioylamino)acetamide is sourced from PubChem (CID 18923268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).