methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylate

C39H46N6O4S2Si — CID 59447670

IUPACmethyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N2CCc3cccc(C(=O)N(COCC[Si](C)(C)C)c4nc5ccccc5s4)c3C2)sc1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C39H46N6O4S2Si/c1-48-37(47)35-34(26-42-19-21-43(22-20-42)29-12-6-5-7-13-29)51-38(41-35)44-18-17-28-11-10-14-30(31(28)25-44)36(46)45(27-49-23-24-52(2,3)4)39-40-32-15-8-9-16-33(32)50-39/h5-16H,17-27H2,1-4H3
InChIKeyBEQGMABBXQWZHZ-UHFFFAOYSA-N
MW755.06 g/mol
LogP7.38
Rot. Bonds12

About methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylate

methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylate (PubChem CID 59447670) has the molecular formula C39H46N6O4S2Si and a molecular weight of 755.06 g/mol. Its IUPAC name is methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylate
PubChem CID59447670
Molecular FormulaC39H46N6O4S2Si
Molecular Weight755.06 g/mol
Exact Mass754.28
IUPAC Namemethyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N2CCc3cccc(C(=O)N(COCC[Si](C)(C)C)c4nc5ccccc5s4)c3C2)sc1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C39H46N6O4S2Si/c1-48-37(47)35-34(26-42-19-21-43(22-20-42)29-12-6-5-7-13-29)51-38(41-35)44-18-17-28-11-10-14-30(31(28)25-44)36(46)45(27-49-23-24-52(2,3)4)39-40-32-15-8-9-16-33(32)50-39/h5-16H,17-27H2,1-4H3
InChIKeyBEQGMABBXQWZHZ-UHFFFAOYSA-N
XLogP7.38
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.06
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylate (CID 59447670) is methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(N2CCc3cccc(C(=O)N(COCC[Si](C)(C)C)c4nc5ccccc5s4)c3C2)sc1CN1CCN(c2ccccc2)CC1.
What is the InChIKey of methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is BEQGMABBXQWZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N6O4S2Si/c1-48-37(47)35-34(26-42-19-21-43(22-20-42)29-12-6-5-7-13-29)51-38(41-35)44-18-17-28-11-10-14-30(31(28)25-44)36(46)45(27-49-23-24-52(2,3)4)39-40-32-15-8-9-16-33(32)50-39/h5-16H,17-27H2,1-4H3.
What are the key properties of methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 755.06 g/mol, XLogP of 7.38, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 59447670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).