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

C20H24Cl2N4O2S2 — CID 118112707

IUPACN-[(2,4-dichlorophenyl)methyl]-2-[[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide
SMILESCSCCC(=O)N1CCN(Cc2ncc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1
InChIInChI=1S/C20H24Cl2N4O2S2/c1-29-9-4-19(27)26-7-5-25(6-8-26)13-18-23-12-17(30-18)20(28)24-11-14-2-3-15(21)10-16(14)22/h2-3,10,12H,4-9,11,13H2,1H3,(H,24,28)
InChIKeyOLQLYKUXWLPCKB-UHFFFAOYSA-N
MW487.48 g/mol
LogP3.78
Rot. Bonds8

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

N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 118112707) has the molecular formula C20H24Cl2N4O2S2 and a molecular weight of 487.48 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-2-[[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID118112707
Molecular FormulaC20H24Cl2N4O2S2
Molecular Weight487.48 g/mol
Exact Mass486.07
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-2-[[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide
SMILESCSCCC(=O)N1CCN(Cc2ncc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1
InChIInChI=1S/C20H24Cl2N4O2S2/c1-29-9-4-19(27)26-7-5-25(6-8-26)13-18-23-12-17(30-18)20(28)24-11-14-2-3-15(21)10-16(14)22/h2-3,10,12H,4-9,11,13H2,1H3,(H,24,28)
InChIKeyOLQLYKUXWLPCKB-UHFFFAOYSA-N
XLogP3.78
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide (CID 118112707) is N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide is CSCCC(=O)N1CCN(Cc2ncc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is OLQLYKUXWLPCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N4O2S2/c1-29-9-4-19(27)26-7-5-25(6-8-26)13-18-23-12-17(30-18)20(28)24-11-14-2-3-15(21)10-16(14)22/h2-3,10,12H,4-9,11,13H2,1H3,(H,24,28).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?
N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 487.48 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118112707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).