methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxylate

C21H27N3O6S2 — CID 90440203

IUPACmethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H27N3O6S2/c1-21(2,3)30-20(26)24-12-10-23(11-13-24)19-22-16(17(31-19)18(25)29-4)14-6-8-15(9-7-14)32(5,27)28/h6-9H,10-13H2,1-5H3
InChIKeyXWBHLLINTIGAQB-UHFFFAOYSA-N
MW481.60 g/mol
LogP3.06
Rot. Bonds4

About methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxylate

methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxylate (PubChem CID 90440203) has the molecular formula C21H27N3O6S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxylate
PubChem CID90440203
Molecular FormulaC21H27N3O6S2
Molecular Weight481.60 g/mol
Exact Mass481.13
IUPAC Namemethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H27N3O6S2/c1-21(2,3)30-20(26)24-12-10-23(11-13-24)19-22-16(17(31-19)18(25)29-4)14-6-8-15(9-7-14)32(5,27)28/h6-9H,10-13H2,1-5H3
InChIKeyXWBHLLINTIGAQB-UHFFFAOYSA-N
XLogP3.06
TPSA106.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

methyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 51118404
tert-butyl 4-[5-(1-ethoxyethenyl)-4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 123854729
tert-butyl 4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 57414342
tert-butyl 4-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)piperazine-1-carboxylate
CID 168515233
tert-butyl 4-[4-(4-methoxycarbonylphenyl)phenyl]sulfonylpiperidine-1-carboxylate
CID 139989206
ethyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 90440188
tert-butyl 4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 51029601
tert-butyl 4-(2-methylsulfonylpyrimidin-5-yl)piperazine-1-carboxylate
CID 168896507
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzothiazole-5-carboxylic acid
CID 137346705
tert-butyl 4-[4-(4-methylsulfonylphenoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 46199747
tert-butyl 4-[1-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidine-1-carboxylate
CID 131985319
tert-butyl 4-[(4-methoxycarbonylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256088

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxylate (CID 90440203) is methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxylate?
The InChIKey is XWBHLLINTIGAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S2/c1-21(2,3)30-20(26)24-12-10-23(11-13-24)19-22-16(17(31-19)18(25)29-4)14-6-8-15(9-7-14)32(5,27)28/h6-9H,10-13H2,1-5H3.
What are the key properties of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxylate?
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxylate has a molecular weight of 481.60 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 90440203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).