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

C19H19Cl2N5O2S — CID 118112550

IUPAC2-[[4-(2-cyanoacetyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]-1,3-thiazole-5-carboxamide
SMILESN#CCC(=O)N1CCN(Cc2ncc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1
InChIInChI=1S/C19H19Cl2N5O2S/c20-14-2-1-13(15(21)9-14)10-24-19(28)16-11-23-17(29-16)12-25-5-7-26(8-6-25)18(27)3-4-22/h1-2,9,11H,3,5-8,10,12H2,(H,24,28)
InChIKeyOGSTVPOMFKAFPK-UHFFFAOYSA-N
MW452.37 g/mol
LogP2.94
Rot. Bonds6

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

2-[[4-(2-cyanoacetyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]-1,3-thiazole-5-carboxamide (PubChem CID 118112550) has the molecular formula C19H19Cl2N5O2S and a molecular weight of 452.37 g/mol. Its IUPAC name is 2-[[4-(2-cyanoacetyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-(2-cyanoacetyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]-1,3-thiazole-5-carboxamide
PubChem CID118112550
Molecular FormulaC19H19Cl2N5O2S
Molecular Weight452.37 g/mol
Exact Mass451.06
IUPAC Name2-[[4-(2-cyanoacetyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]-1,3-thiazole-5-carboxamide
SMILESN#CCC(=O)N1CCN(Cc2ncc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1
InChIInChI=1S/C19H19Cl2N5O2S/c20-14-2-1-13(15(21)9-14)10-24-19(28)16-11-23-17(29-16)12-25-5-7-26(8-6-25)18(27)3-4-22/h1-2,9,11H,3,5-8,10,12H2,(H,24,28)
InChIKeyOGSTVPOMFKAFPK-UHFFFAOYSA-N
XLogP2.94
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-cyanoacetyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[[4-(2-cyanoacetyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]-1,3-thiazole-5-carboxamide (CID 118112550) is 2-[[4-(2-cyanoacetyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[[4-(2-cyanoacetyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[[4-(2-cyanoacetyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]-1,3-thiazole-5-carboxamide is N#CCC(=O)N1CCN(Cc2ncc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1.
What is the InChIKey of 2-[[4-(2-cyanoacetyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is OGSTVPOMFKAFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N5O2S/c20-14-2-1-13(15(21)9-14)10-24-19(28)16-11-23-17(29-16)12-25-5-7-26(8-6-25)18(27)3-4-22/h1-2,9,11H,3,5-8,10,12H2,(H,24,28).
What are the key properties of 2-[[4-(2-cyanoacetyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]-1,3-thiazole-5-carboxamide?
2-[[4-(2-cyanoacetyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 452.37 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-cyanoacetyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118112550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).