2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide

C20H28N4O2S — CID 46056147

IUPAC2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(N2CCN(Cc3nc(C(=O)NCC(C)C)cs3)CC2)cc1
InChIInChI=1S/C20H28N4O2S/c1-15(2)12-21-20(25)18-14-27-19(22-18)13-23-8-10-24(11-9-23)16-4-6-17(26-3)7-5-16/h4-7,14-15H,8-13H2,1-3H3,(H,21,25)
InChIKeyHKTBJJDMABRUHD-UHFFFAOYSA-N
MW388.54 g/mol
LogP2.86
Rot. Bonds7

About 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide

2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide (PubChem CID 46056147) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
PubChem CID46056147
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(N2CCN(Cc3nc(C(=O)NCC(C)C)cs3)CC2)cc1
InChIInChI=1S/C20H28N4O2S/c1-15(2)12-21-20(25)18-14-27-19(22-18)13-23-8-10-24(11-9-23)16-4-6-17(26-3)7-5-16/h4-7,14-15H,8-13H2,1-3H3,(H,21,25)
InChIKeyHKTBJJDMABRUHD-UHFFFAOYSA-N
XLogP2.86
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 8587824
N-butan-2-yl-2-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxamide
CID 46056232
N-benzyl-2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 46162321
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)propanamide
CID 46162037
N-(4-methylphenyl)-2-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxamide
CID 46056237
2-[(4-methoxybenzoyl)amino]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 16916267
N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
CID 53161039
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 46043730
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[(2-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 71840401
2-(aminomethyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide
CID 119865544
1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N-(2-methylpropyl)cyclopropane-1-carboxamide
CID 108971255
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 46043725

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide (CID 46056147) is 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide is COc1ccc(N2CCN(Cc3nc(C(=O)NCC(C)C)cs3)CC2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide?
The InChIKey is HKTBJJDMABRUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-15(2)12-21-20(25)18-14-27-19(22-18)13-23-8-10-24(11-9-23)16-4-6-17(26-3)7-5-16/h4-7,14-15H,8-13H2,1-3H3,(H,21,25).
What are the key properties of 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide?
2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide has a molecular weight of 388.54 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46056147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).