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

C20H24Cl2N4O3S — CID 118112696

IUPACN-[(2,4-dichlorophenyl)methyl]-2-[[4-[(2R)-2-hydroxybutanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide
SMILESCC[C@@H](O)C(=O)N1CCN(Cc2ncc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1
InChIInChI=1S/C20H24Cl2N4O3S/c1-2-16(27)20(29)26-7-5-25(6-8-26)12-18-23-11-17(30-18)19(28)24-10-13-3-4-14(21)9-15(13)22/h3-4,9,11,16,27H,2,5-8,10,12H2,1H3,(H,24,28)/t16-/m1/s1
InChIKeyVIJYFZXYSPNAQK-MRXNPFEDSA-N
MW471.41 g/mol
LogP2.80
Rot. Bonds7

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

N-[(2,4-dichlorophenyl)methyl]-2-[[4-[(2R)-2-hydroxybutanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 118112696) has the molecular formula C20H24Cl2N4O3S and a molecular weight of 471.41 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-2-[[4-[(2R)-2-hydroxybutanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-2-[[4-[(2R)-2-hydroxybutanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID118112696
Molecular FormulaC20H24Cl2N4O3S
Molecular Weight471.41 g/mol
Exact Mass470.09
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-2-[[4-[(2R)-2-hydroxybutanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide
SMILESCC[C@@H](O)C(=O)N1CCN(Cc2ncc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1
InChIInChI=1S/C20H24Cl2N4O3S/c1-2-16(27)20(29)26-7-5-25(6-8-26)12-18-23-11-17(30-18)19(28)24-10-13-3-4-14(21)9-15(13)22/h3-4,9,11,16,27H,2,5-8,10,12H2,1H3,(H,24,28)/t16-/m1/s1
InChIKeyVIJYFZXYSPNAQK-MRXNPFEDSA-N
XLogP2.80
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.41
LogP ≤ 52.80
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-[(2R)-2-hydroxybutanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-[[4-[(2R)-2-hydroxybutanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide (CID 118112696) is N-[(2,4-dichlorophenyl)methyl]-2-[[4-[(2R)-2-hydroxybutanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-2-[[4-[(2R)-2-hydroxybutanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-2-[[4-[(2R)-2-hydroxybutanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide is CC[C@@H](O)C(=O)N1CCN(Cc2ncc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-2-[[4-[(2R)-2-hydroxybutanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is VIJYFZXYSPNAQK-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H24Cl2N4O3S/c1-2-16(27)20(29)26-7-5-25(6-8-26)12-18-23-11-17(30-18)19(28)24-10-13-3-4-14(21)9-15(13)22/h3-4,9,11,16,27H,2,5-8,10,12H2,1H3,(H,24,28)/t16-/m1/s1.
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-2-[[4-[(2R)-2-hydroxybutanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?
N-[(2,4-dichlorophenyl)methyl]-2-[[4-[(2R)-2-hydroxybutanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 471.41 g/mol, XLogP of 2.80, 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-[(2R)-2-hydroxybutanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118112696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).