tert-butyl 4-[7-(4-chlorophenyl)-6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-2-(1-methylindazol-5-yl)piperazine-1-carboxylate

C39H46ClN5O5S — CID 90008983

IUPACtert-butyl 4-[7-(4-chlorophenyl)-6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-2-(1-methylindazol-5-yl)piperazine-1-carboxylate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)cc2nc(N3CCN(C(=O)OC(C)(C)C)C(c4ccc5c(cnn5C)c4)C3)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C39H46ClN5O5S/c1-10-48-35(46)33(49-38(3,4)5)31-23(2)19-28-34(32(31)24-11-14-27(40)15-12-24)51-36(42-28)44-17-18-45(37(47)50-39(6,7)8)30(22-44)25-13-16-29-26(20-25)21-41-43(29)9/h11-16,19-21,30,33H,10,17-18,22H2,1-9H3
InChIKeyOFNSTTXQKXASHW-UHFFFAOYSA-N
MW732.35 g/mol
LogP9.03
Rot. Bonds7

About tert-butyl 4-[7-(4-chlorophenyl)-6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-2-(1-methylindazol-5-yl)piperazine-1-carboxylate

tert-butyl 4-[7-(4-chlorophenyl)-6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-2-(1-methylindazol-5-yl)piperazine-1-carboxylate (PubChem CID 90008983) has the molecular formula C39H46ClN5O5S and a molecular weight of 732.35 g/mol. Its IUPAC name is tert-butyl 4-[7-(4-chlorophenyl)-6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-2-(1-methylindazol-5-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(4-chlorophenyl)-6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-2-(1-methylindazol-5-yl)piperazine-1-carboxylate
PubChem CID90008983
Molecular FormulaC39H46ClN5O5S
Molecular Weight732.35 g/mol
Exact Mass731.29
IUPAC Nametert-butyl 4-[7-(4-chlorophenyl)-6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-2-(1-methylindazol-5-yl)piperazine-1-carboxylate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)cc2nc(N3CCN(C(=O)OC(C)(C)C)C(c4ccc5c(cnn5C)c4)C3)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C39H46ClN5O5S/c1-10-48-35(46)33(49-38(3,4)5)31-23(2)19-28-34(32(31)24-11-14-27(40)15-12-24)51-36(42-28)44-17-18-45(37(47)50-39(6,7)8)30(22-44)25-13-16-29-26(20-25)21-41-43(29)9/h11-16,19-21,30,33H,10,17-18,22H2,1-9H3
InChIKeyOFNSTTXQKXASHW-UHFFFAOYSA-N
XLogP9.03
TPSA99.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.35
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[7-(4-chlorophenyl)-6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-2-(1-methylindazol-5-yl)piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(4-chlorophenyl)-6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-2-(1-methylindazol-5-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-(4-chlorophenyl)-6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-2-(1-methylindazol-5-yl)piperazine-1-carboxylate (CID 90008983) is tert-butyl 4-[7-(4-chlorophenyl)-6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-2-(1-methylindazol-5-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(4-chlorophenyl)-6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-2-(1-methylindazol-5-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(4-chlorophenyl)-6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-2-(1-methylindazol-5-yl)piperazine-1-carboxylate is CCOC(=O)C(OC(C)(C)C)c1c(C)cc2nc(N3CCN(C(=O)OC(C)(C)C)C(c4ccc5c(cnn5C)c4)C3)sc2c1-c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 4-[7-(4-chlorophenyl)-6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-2-(1-methylindazol-5-yl)piperazine-1-carboxylate?
The InChIKey is OFNSTTXQKXASHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46ClN5O5S/c1-10-48-35(46)33(49-38(3,4)5)31-23(2)19-28-34(32(31)24-11-14-27(40)15-12-24)51-36(42-28)44-17-18-45(37(47)50-39(6,7)8)30(22-44)25-13-16-29-26(20-25)21-41-43(29)9/h11-16,19-21,30,33H,10,17-18,22H2,1-9H3.
What are the key properties of tert-butyl 4-[7-(4-chlorophenyl)-6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-2-(1-methylindazol-5-yl)piperazine-1-carboxylate?
tert-butyl 4-[7-(4-chlorophenyl)-6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-2-(1-methylindazol-5-yl)piperazine-1-carboxylate has a molecular weight of 732.35 g/mol, XLogP of 9.03, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(4-chlorophenyl)-6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-2-(1-methylindazol-5-yl)piperazine-1-carboxylate is sourced from PubChem (CID 90008983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).