[(2S)-2,4-dibenzylpiperazin-1-yl]-[2-(2-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]methanone

C30H32N4O2S — CID 11989770

IUPAC[(2S)-2,4-dibenzylpiperazin-1-yl]-[2-(2-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCOc1ccccc1Nc1nc(C)c(C(=O)N2CCN(Cc3ccccc3)C[C@@H]2Cc2ccccc2)s1
InChIInChI=1S/C30H32N4O2S/c1-22-28(37-30(31-22)32-26-15-9-10-16-27(26)36-2)29(35)34-18-17-33(20-24-13-7-4-8-14-24)21-25(34)19-23-11-5-3-6-12-23/h3-16,25H,17-21H2,1-2H3,(H,31,32)/t25-/m0/s1
InChIKeyMOHQYRPFBITNLO-VWLOTQADSA-N
MW512.68 g/mol
LogP5.77
Rot. Bonds8

About [(2S)-2,4-dibenzylpiperazin-1-yl]-[2-(2-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]methanone

[(2S)-2,4-dibenzylpiperazin-1-yl]-[2-(2-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]methanone (PubChem CID 11989770) has the molecular formula C30H32N4O2S and a molecular weight of 512.68 g/mol. Its IUPAC name is [(2S)-2,4-dibenzylpiperazin-1-yl]-[2-(2-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[(2S)-2,4-dibenzylpiperazin-1-yl]-[2-(2-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]methanone
PubChem CID11989770
Molecular FormulaC30H32N4O2S
Molecular Weight512.68 g/mol
Exact Mass512.22
IUPAC Name[(2S)-2,4-dibenzylpiperazin-1-yl]-[2-(2-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCOc1ccccc1Nc1nc(C)c(C(=O)N2CCN(Cc3ccccc3)C[C@@H]2Cc2ccccc2)s1
InChIInChI=1S/C30H32N4O2S/c1-22-28(37-30(31-22)32-26-15-9-10-16-27(26)36-2)29(35)34-18-17-33(20-24-13-7-4-8-14-24)21-25(34)19-23-11-5-3-6-12-23/h3-16,25H,17-21H2,1-2H3,(H,31,32)/t25-/m0/s1
InChIKeyMOHQYRPFBITNLO-VWLOTQADSA-N
XLogP5.77
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-2-benzylpyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 32825320
(2-benzyl-4-cyclopropylpiperazin-1-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 90567197
2-(2-methoxyanilino)-4-methyl-1,3-thiazole-5-carboxylic acid;N-[(2-methylphenyl)methyl]thiohydroxylamine
CID 87748302
2-(2-methoxyanilino)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 82065234
2-(2-methoxyanilino)-4-methyl-N-[(1S)-1-phenylpropyl]-1,3-thiazole-5-carboxamide
CID 11989886
N-[(4-bromophenyl)methyl]-2-(2-methoxyanilino)-4-methyl-1,3-thiazole-5-carboxamide
CID 11989668
(4-benzylpiperazin-1-yl)-[2-(2-methoxyanilino)-3-pyridinyl]methanone
CID 29264109
2-(2-methoxyanilino)-4-methyl-N-(thiophen-3-ylmethyl)-1,3-thiazole-5-carboxamide
CID 11989670
2-[2-[2-(2,4-dibenzylpiperazine-1-carbonyl)thiophen-3-yl]phenoxy]benzaldehyde
CID 76587188
2-(benzylamino)-N-(2-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 53152845
1-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)urea
CID 16897842
[(2S)-2,4-dibenzylpiperazin-1-yl]-(1H-indol-2-yl)methanone
CID 139757452

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,4-dibenzylpiperazin-1-yl]-[2-(2-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]methanone?
The IUPAC name of [(2S)-2,4-dibenzylpiperazin-1-yl]-[2-(2-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]methanone (CID 11989770) is [(2S)-2,4-dibenzylpiperazin-1-yl]-[2-(2-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [(2S)-2,4-dibenzylpiperazin-1-yl]-[2-(2-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [(2S)-2,4-dibenzylpiperazin-1-yl]-[2-(2-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]methanone is COc1ccccc1Nc1nc(C)c(C(=O)N2CCN(Cc3ccccc3)C[C@@H]2Cc2ccccc2)s1.
What is the InChIKey of [(2S)-2,4-dibenzylpiperazin-1-yl]-[2-(2-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]methanone?
The InChIKey is MOHQYRPFBITNLO-VWLOTQADSA-N. The full InChI is InChI=1S/C30H32N4O2S/c1-22-28(37-30(31-22)32-26-15-9-10-16-27(26)36-2)29(35)34-18-17-33(20-24-13-7-4-8-14-24)21-25(34)19-23-11-5-3-6-12-23/h3-16,25H,17-21H2,1-2H3,(H,31,32)/t25-/m0/s1.
What are the key properties of [(2S)-2,4-dibenzylpiperazin-1-yl]-[2-(2-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]methanone?
[(2S)-2,4-dibenzylpiperazin-1-yl]-[2-(2-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]methanone has a molecular weight of 512.68 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,4-dibenzylpiperazin-1-yl]-[2-(2-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 11989770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).