N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide

C29H24BrClF2N4O4S — CID 52918855

About N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide

N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide (PubChem CID 52918855) has the molecular formula C29H24BrClF2N4O4S and a molecular weight of 677.95 g/mol. Its IUPAC name is N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide
• PubChem CID: 52918855
• Molecular Formula: C29H24BrClF2N4O4S
• Molecular Weight: 677.95 g/mol
• Exact Mass: 676.04
• IUPAC Name: N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide
• SMILES: Cc1nc(C(=O)NCc2ccc(Cl)c(C(=O)Nc3ccc(OCC(F)F)c(C(=O)Nc4ccc(Br)cc4)c3)c2)c(C)s1
• InChI: InChI=1S/C29H24BrClF2N4O4S/c1-15-26(35-16(2)42-15)29(40)34-13-17-3-9-23(31)21(11-17)27(38)37-20-8-10-24(41-14-25(32)33)22(12-20)28(39)36-19-6-4-18(30)5-7-19/h3-12,25H,13-14H2,1-2H3,(H,34,40)(H,36,39)(H,37,38)
• InChIKey: IGGZTSKMJSKKHQ-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.95
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide (CID 52918855) is N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)NCc2ccc(Cl)c(C(=O)Nc3ccc(OCC(F)F)c(C(=O)Nc4ccc(Br)cc4)c3)c2)c(C)s1.

What is the InChIKey of N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide?

The InChIKey is IGGZTSKMJSKKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrClF2N4O4S/c1-15-26(35-16(2)42-15)29(40)34-13-17-3-9-23(31)21(11-17)27(38)37-20-8-10-24(41-14-25(32)33)22(12-20)28(39)36-19-6-4-18(30)5-7-19/h3-12,25H,13-14H2,1-2H3,(H,34,40)(H,36,39)(H,37,38).

What are the key properties of N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide?

N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide has a molecular weight of 677.95 g/mol, XLogP of 7.25, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 52918855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).