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

C28H33N3O5S — CID 90440199

IUPACethyl 2-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)nc1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H33N3O5S/c1-6-34-25(32)24-23(20-12-14-22(15-13-20)35-21-10-8-7-9-11-21)29-26(37-24)31-17-16-30(18-19(31)2)27(33)36-28(3,4)5/h7-15,19H,6,16-18H2,1-5H3/t19-/m0/s1
InChIKeyOZNSRJWNXSHYCF-IBGZPJMESA-N
MW523.66 g/mol
LogP6.22
Rot. Bonds6

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

ethyl 2-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylate (PubChem CID 90440199) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is ethyl 2-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylate
PubChem CID90440199
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC Nameethyl 2-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)nc1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H33N3O5S/c1-6-34-25(32)24-23(20-12-14-22(15-13-20)35-21-10-8-7-9-11-21)29-26(37-24)31-17-16-30(18-19(31)2)27(33)36-28(3,4)5/h7-15,19H,6,16-18H2,1-5H3/t19-/m0/s1
InChIKeyOZNSRJWNXSHYCF-IBGZPJMESA-N
XLogP6.22
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

ethyl 2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylate
CID 90440200
tert-butyl 4-[5-(1-ethoxyethenyl)-4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 123854729
tert-butyl 4-(1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 71635004
ethyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 90440188
ethyl 4-(4-phenoxyphenyl)-2-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylate
CID 130434240
ethyl 3-methyl-4-phenylpiperazine-1-carboxylate
CID 110658014
tert-butyl (3S)-4-(4-ethoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555274
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
ethyl 4-methyl-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 168654694
tert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 86329594
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753
tert-butyl 4-[(3-ethoxycarbonyl-2-iodophenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 169449809

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylate (CID 90440199) is ethyl 2-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)nc1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of ethyl 2-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylate?
The InChIKey is OZNSRJWNXSHYCF-IBGZPJMESA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-6-34-25(32)24-23(20-12-14-22(15-13-20)35-21-10-8-7-9-11-21)29-26(37-24)31-17-16-30(18-19(31)2)27(33)36-28(3,4)5/h7-15,19H,6,16-18H2,1-5H3/t19-/m0/s1.
What are the key properties of ethyl 2-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylate?
ethyl 2-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylate has a molecular weight of 523.66 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 90440199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).