2-[bis[(4-acetylphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide

C30H27Cl2N3O3S — CID 24951340

IUPAC2-[bis[(4-acetylphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCC(=O)c1ccc(CN(Cc2ccc(C(C)=O)cc2)c2nc(C)c(C(=O)NCc3ccc(Cl)cc3Cl)s2)cc1
InChIInChI=1S/C30H27Cl2N3O3S/c1-18-28(29(38)33-15-25-12-13-26(31)14-27(25)32)39-30(34-18)35(16-21-4-8-23(9-5-21)19(2)36)17-22-6-10-24(11-7-22)20(3)37/h4-14H,15-17H2,1-3H3,(H,33,38)
InChIKeySUUWLTZBGJCWTG-UHFFFAOYSA-N
MW580.54 g/mol
LogP7.30
Rot. Bonds10

About 2-[bis[(4-acetylphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide

2-[bis[(4-acetylphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 24951340) has the molecular formula C30H27Cl2N3O3S and a molecular weight of 580.54 g/mol. Its IUPAC name is 2-[bis[(4-acetylphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[bis[(4-acetylphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID24951340
Molecular FormulaC30H27Cl2N3O3S
Molecular Weight580.54 g/mol
Exact Mass579.12
IUPAC Name2-[bis[(4-acetylphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCC(=O)c1ccc(CN(Cc2ccc(C(C)=O)cc2)c2nc(C)c(C(=O)NCc3ccc(Cl)cc3Cl)s2)cc1
InChIInChI=1S/C30H27Cl2N3O3S/c1-18-28(29(38)33-15-25-12-13-26(31)14-27(25)32)39-30(34-18)35(16-21-4-8-23(9-5-21)19(2)36)17-22-6-10-24(11-7-22)20(3)37/h4-14H,15-17H2,1-3H3,(H,33,38)
InChIKeySUUWLTZBGJCWTG-UHFFFAOYSA-N
XLogP7.30
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.54
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[bis[(4-acetylphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[bis[(4-acetylphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 24951340) is 2-[bis[(4-acetylphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[bis[(4-acetylphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[bis[(4-acetylphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide is CC(=O)c1ccc(CN(Cc2ccc(C(C)=O)cc2)c2nc(C)c(C(=O)NCc3ccc(Cl)cc3Cl)s2)cc1.
What is the InChIKey of 2-[bis[(4-acetylphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is SUUWLTZBGJCWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2N3O3S/c1-18-28(29(38)33-15-25-12-13-26(31)14-27(25)32)39-30(34-18)35(16-21-4-8-23(9-5-21)19(2)36)17-22-6-10-24(11-7-22)20(3)37/h4-14H,15-17H2,1-3H3,(H,33,38).
What are the key properties of 2-[bis[(4-acetylphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
2-[bis[(4-acetylphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 580.54 g/mol, XLogP of 7.30, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[(4-acetylphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 24951340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).