2-[benzyl(methyl)amino]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide

C22H25N5OS — CID 24968112

IUPAC2-[benzyl(methyl)amino]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESCN(Cc1ccccc1)c1nc(C(=O)Nc2ccccc2N2CCNCC2)cs1
InChIInChI=1S/C22H25N5OS/c1-26(15-17-7-3-2-4-8-17)22-25-19(16-29-22)21(28)24-18-9-5-6-10-20(18)27-13-11-23-12-14-27/h2-10,16,23H,11-15H2,1H3,(H,24,28)
InChIKeyJCSANXDUBXNHFP-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.44
Rot. Bonds6

About 2-[benzyl(methyl)amino]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide

2-[benzyl(methyl)amino]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 24968112) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID24968112
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name2-[benzyl(methyl)amino]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESCN(Cc1ccccc1)c1nc(C(=O)Nc2ccccc2N2CCNCC2)cs1
InChIInChI=1S/C22H25N5OS/c1-26(15-17-7-3-2-4-8-17)22-25-19(16-29-22)21(28)24-18-9-5-6-10-20(18)27-13-11-23-12-14-27/h2-10,16,23H,11-15H2,1H3,(H,24,28)
InChIKeyJCSANXDUBXNHFP-UHFFFAOYSA-N
XLogP3.44
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[benzyl(methyl)amino]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide (CID 24968112) is 2-[benzyl(methyl)amino]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[benzyl(methyl)amino]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[benzyl(methyl)amino]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide is CN(Cc1ccccc1)c1nc(C(=O)Nc2ccccc2N2CCNCC2)cs1.
What is the InChIKey of 2-[benzyl(methyl)amino]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is JCSANXDUBXNHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-26(15-17-7-3-2-4-8-17)22-25-19(16-29-22)21(28)24-18-9-5-6-10-20(18)27-13-11-23-12-14-27/h2-10,16,23H,11-15H2,1H3,(H,24,28).
What are the key properties of 2-[benzyl(methyl)amino]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
2-[benzyl(methyl)amino]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 24968112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).