2-(3,4-dimethylphenoxy)-1-[4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

C27H32N6O3S — CID 3591699

IUPAC2-(3,4-dimethylphenoxy)-1-[4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCC(c3nc(C(=O)N4CCN(c5cnccn5)CC4)cs3)CC2)cc1C
InChIInChI=1S/C27H32N6O3S/c1-19-3-4-22(15-20(19)2)36-17-25(34)32-9-5-21(6-10-32)26-30-23(18-37-26)27(35)33-13-11-31(12-14-33)24-16-28-7-8-29-24/h3-4,7-8,15-16,18,21H,5-6,9-14,17H2,1-2H3
InChIKeyQNSSUFHLQNPKNA-UHFFFAOYSA-N
MW520.66 g/mol
LogP3.30
Rot. Bonds6

About 2-(3,4-dimethylphenoxy)-1-[4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

2-(3,4-dimethylphenoxy)-1-[4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 3591699) has the molecular formula C27H32N6O3S and a molecular weight of 520.66 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-1-[4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-1-[4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
PubChem CID3591699
Molecular FormulaC27H32N6O3S
Molecular Weight520.66 g/mol
Exact Mass520.23
IUPAC Name2-(3,4-dimethylphenoxy)-1-[4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCC(c3nc(C(=O)N4CCN(c5cnccn5)CC4)cs3)CC2)cc1C
InChIInChI=1S/C27H32N6O3S/c1-19-3-4-22(15-20(19)2)36-17-25(34)32-9-5-21(6-10-32)26-30-23(18-37-26)27(35)33-13-11-31(12-14-33)24-16-28-7-8-29-24/h3-4,7-8,15-16,18,21H,5-6,9-14,17H2,1-2H3
InChIKeyQNSSUFHLQNPKNA-UHFFFAOYSA-N
XLogP3.30
TPSA91.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone
CID 3468272
2-(3,4-dimethylphenoxy)-1-[4-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 3723404
2-(3,4-dimethylphenoxy)-1-[4-[4-[4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 74224948
ethyl 1-[2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
CID 3467707
2-(3,4-dimethylphenoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 110308169
2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 5158249
N-(2H-benzotriazol-5-yl)-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 23994094
2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N'-methyl-N'-phenyl-1,3-thiazole-4-carbohydrazide
CID 3684625
N-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]pyrazine-2-carboxamide
CID 108557391
2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[3-(2-methylpropoxy)propyl]-1,3-thiazole-4-carboxamide
CID 3827498
2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-(2-methylquinolin-6-yl)-1,3-thiazole-4-carboxamide
CID 4686488
2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 3798796

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-1-[4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethylphenoxy)-1-[4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (CID 3591699) is 2-(3,4-dimethylphenoxy)-1-[4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-1-[4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-1-[4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is Cc1ccc(OCC(=O)N2CCC(c3nc(C(=O)N4CCN(c5cnccn5)CC4)cs3)CC2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-1-[4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The InChIKey is QNSSUFHLQNPKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3S/c1-19-3-4-22(15-20(19)2)36-17-25(34)32-9-5-21(6-10-32)26-30-23(18-37-26)27(35)33-13-11-31(12-14-33)24-16-28-7-8-29-24/h3-4,7-8,15-16,18,21H,5-6,9-14,17H2,1-2H3.
What are the key properties of 2-(3,4-dimethylphenoxy)-1-[4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
2-(3,4-dimethylphenoxy)-1-[4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 520.66 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-1-[4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 3591699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).