N-[(2,4-dichlorophenyl)methyl]-2-[[4-(2-hydroxy-2-methylbutanoyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide

C21H26Cl2N4O3S — CID 118112585

IUPACN-[(2,4-dichlorophenyl)methyl]-2-[[4-(2-hydroxy-2-methylbutanoyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide
SMILESCCC(C)(O)C(=O)N1CCN(Cc2ncc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1
InChIInChI=1S/C21H26Cl2N4O3S/c1-3-21(2,30)20(29)27-8-6-26(7-9-27)13-18-24-12-17(31-18)19(28)25-11-14-4-5-15(22)10-16(14)23/h4-5,10,12,30H,3,6-9,11,13H2,1-2H3,(H,25,28)
InChIKeyDLOWFQFSOQHOSJ-UHFFFAOYSA-N
MW485.44 g/mol
LogP3.19
Rot. Bonds7

About N-[(2,4-dichlorophenyl)methyl]-2-[[4-(2-hydroxy-2-methylbutanoyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide

N-[(2,4-dichlorophenyl)methyl]-2-[[4-(2-hydroxy-2-methylbutanoyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 118112585) has the molecular formula C21H26Cl2N4O3S and a molecular weight of 485.44 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-2-[[4-(2-hydroxy-2-methylbutanoyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-2-[[4-(2-hydroxy-2-methylbutanoyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID118112585
Molecular FormulaC21H26Cl2N4O3S
Molecular Weight485.44 g/mol
Exact Mass484.11
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-2-[[4-(2-hydroxy-2-methylbutanoyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide
SMILESCCC(C)(O)C(=O)N1CCN(Cc2ncc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1
InChIInChI=1S/C21H26Cl2N4O3S/c1-3-21(2,30)20(29)27-8-6-26(7-9-27)13-18-24-12-17(31-18)19(28)25-11-14-4-5-15(22)10-16(14)23/h4-5,10,12,30H,3,6-9,11,13H2,1-2H3,(H,25,28)
InChIKeyDLOWFQFSOQHOSJ-UHFFFAOYSA-N
XLogP3.19
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.44
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-[[4-(2-hydroxy-2-methylbutanoyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-[[4-(2-hydroxy-2-methylbutanoyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide (CID 118112585) is N-[(2,4-dichlorophenyl)methyl]-2-[[4-(2-hydroxy-2-methylbutanoyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-2-[[4-(2-hydroxy-2-methylbutanoyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-2-[[4-(2-hydroxy-2-methylbutanoyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide is CCC(C)(O)C(=O)N1CCN(Cc2ncc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-2-[[4-(2-hydroxy-2-methylbutanoyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is DLOWFQFSOQHOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N4O3S/c1-3-21(2,30)20(29)27-8-6-26(7-9-27)13-18-24-12-17(31-18)19(28)25-11-14-4-5-15(22)10-16(14)23/h4-5,10,12,30H,3,6-9,11,13H2,1-2H3,(H,25,28).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-2-[[4-(2-hydroxy-2-methylbutanoyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?
N-[(2,4-dichlorophenyl)methyl]-2-[[4-(2-hydroxy-2-methylbutanoyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 485.44 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-2-[[4-(2-hydroxy-2-methylbutanoyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118112585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).