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

C21H24Cl2N4O4S — CID 118112509

IUPACN-[(2,4-dichlorophenyl)methyl]-2-[[4-(1,4-dioxane-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)c1cnc(CN2CCN(C(=O)C3COCCO3)CC2)s1
InChIInChI=1S/C21H24Cl2N4O4S/c22-15-2-1-14(16(23)9-15)10-25-20(28)18-11-24-19(32-18)12-26-3-5-27(6-4-26)21(29)17-13-30-7-8-31-17/h1-2,9,11,17H,3-8,10,12-13H2,(H,25,28)
InChIKeyFROUJUNWTKOVOJ-UHFFFAOYSA-N
MW499.42 g/mol
LogP2.44
Rot. Bonds6

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

N-[(2,4-dichlorophenyl)methyl]-2-[[4-(1,4-dioxane-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 118112509) has the molecular formula C21H24Cl2N4O4S and a molecular weight of 499.42 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-2-[[4-(1,4-dioxane-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-2-[[4-(1,4-dioxane-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID118112509
Molecular FormulaC21H24Cl2N4O4S
Molecular Weight499.42 g/mol
Exact Mass498.09
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-2-[[4-(1,4-dioxane-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)c1cnc(CN2CCN(C(=O)C3COCCO3)CC2)s1
InChIInChI=1S/C21H24Cl2N4O4S/c22-15-2-1-14(16(23)9-15)10-25-20(28)18-11-24-19(32-18)12-26-3-5-27(6-4-26)21(29)17-13-30-7-8-31-17/h1-2,9,11,17H,3-8,10,12-13H2,(H,25,28)
InChIKeyFROUJUNWTKOVOJ-UHFFFAOYSA-N
XLogP2.44
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-[[4-(1,4-dioxane-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-[[4-(1,4-dioxane-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide (CID 118112509) is N-[(2,4-dichlorophenyl)methyl]-2-[[4-(1,4-dioxane-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-2-[[4-(1,4-dioxane-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-2-[[4-(1,4-dioxane-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide is O=C(NCc1ccc(Cl)cc1Cl)c1cnc(CN2CCN(C(=O)C3COCCO3)CC2)s1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-2-[[4-(1,4-dioxane-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is FROUJUNWTKOVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O4S/c22-15-2-1-14(16(23)9-15)10-25-20(28)18-11-24-19(32-18)12-26-3-5-27(6-4-26)21(29)17-13-30-7-8-31-17/h1-2,9,11,17H,3-8,10,12-13H2,(H,25,28).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-2-[[4-(1,4-dioxane-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?
N-[(2,4-dichlorophenyl)methyl]-2-[[4-(1,4-dioxane-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 499.42 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-2-[[4-(1,4-dioxane-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118112509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).