N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide

C20H19N5OS2 — CID 78817041

IUPACN-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
SMILESCN(C)c1ccc(Cn2nccc2NC(=O)c2csc(-c3ccsc3)n2)cc1
InChIInChI=1S/C20H19N5OS2/c1-24(2)16-5-3-14(4-6-16)11-25-18(7-9-21-25)23-19(26)17-13-28-20(22-17)15-8-10-27-12-15/h3-10,12-13H,11H2,1-2H3,(H,23,26)
InChIKeyLDAAIAIVEWDWCC-UHFFFAOYSA-N
MW409.54 g/mol
LogP4.43
Rot. Bonds6

About N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide

N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide (PubChem CID 78817041) has the molecular formula C20H19N5OS2 and a molecular weight of 409.54 g/mol. Its IUPAC name is N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
PubChem CID78817041
Molecular FormulaC20H19N5OS2
Molecular Weight409.54 g/mol
Exact Mass409.10
IUPAC NameN-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
SMILESCN(C)c1ccc(Cn2nccc2NC(=O)c2csc(-c3ccsc3)n2)cc1
InChIInChI=1S/C20H19N5OS2/c1-24(2)16-5-3-14(4-6-16)11-25-18(7-9-21-25)23-19(26)17-13-28-20(22-17)15-8-10-27-12-15/h3-10,12-13H,11H2,1-2H3,(H,23,26)
InChIKeyLDAAIAIVEWDWCC-UHFFFAOYSA-N
XLogP4.43
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide (CID 78817041) is N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide is CN(C)c1ccc(Cn2nccc2NC(=O)c2csc(-c3ccsc3)n2)cc1.
What is the InChIKey of N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide?
The InChIKey is LDAAIAIVEWDWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS2/c1-24(2)16-5-3-14(4-6-16)11-25-18(7-9-21-25)23-19(26)17-13-28-20(22-17)15-8-10-27-12-15/h3-10,12-13H,11H2,1-2H3,(H,23,26).
What are the key properties of N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide?
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide has a molecular weight of 409.54 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 78817041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).