tert-butyl 4-[3-[3-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]propyl]piperazine-1-carboxylate

C40H47N5O5S — CID 170705255

IUPACtert-butyl 4-[3-[3-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]propyl]piperazine-1-carboxylate
SMILESCc1ccccc1C(=O)N1CCc2cc(-c3nc(NC(=O)Cc4cccc(OCCCN5CCN(C(=O)OC(C)(C)C)CC5)c4)sc3C)ccc21
InChIInChI=1S/C40H47N5O5S/c1-27-10-6-7-13-33(27)37(47)45-18-16-30-26-31(14-15-34(30)45)36-28(2)51-38(42-36)41-35(46)25-29-11-8-12-32(24-29)49-23-9-17-43-19-21-44(22-20-43)39(48)50-40(3,4)5/h6-8,10-15,24,26H,9,16-23,25H2,1-5H3,(H,41,42,46)
InChIKeyXIMXLQCXYCQWJF-UHFFFAOYSA-N
MW709.91 g/mol
LogP7.13
Rot. Bonds10

About tert-butyl 4-[3-[3-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[3-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]propyl]piperazine-1-carboxylate (PubChem CID 170705255) has the molecular formula C40H47N5O5S and a molecular weight of 709.91 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[3-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]propyl]piperazine-1-carboxylate
PubChem CID170705255
Molecular FormulaC40H47N5O5S
Molecular Weight709.91 g/mol
Exact Mass709.33
IUPAC Nametert-butyl 4-[3-[3-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]propyl]piperazine-1-carboxylate
SMILESCc1ccccc1C(=O)N1CCc2cc(-c3nc(NC(=O)Cc4cccc(OCCCN5CCN(C(=O)OC(C)(C)C)CC5)c4)sc3C)ccc21
InChIInChI=1S/C40H47N5O5S/c1-27-10-6-7-13-33(27)37(47)45-18-16-30-26-31(14-15-34(30)45)36-28(2)51-38(42-36)41-35(46)25-29-11-8-12-32(24-29)49-23-9-17-43-19-21-44(22-20-43)39(48)50-40(3,4)5/h6-8,10-15,24,26H,9,16-23,25H2,1-5H3,(H,41,42,46)
InChIKeyXIMXLQCXYCQWJF-UHFFFAOYSA-N
XLogP7.13
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.91
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 4-[3-[3-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]propyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[3-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]propyl]piperazine-1-carboxylate (CID 170705255) is tert-butyl 4-[3-[3-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[3-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[3-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]propyl]piperazine-1-carboxylate is Cc1ccccc1C(=O)N1CCc2cc(-c3nc(NC(=O)Cc4cccc(OCCCN5CCN(C(=O)OC(C)(C)C)CC5)c4)sc3C)ccc21.
What is the InChIKey of tert-butyl 4-[3-[3-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]propyl]piperazine-1-carboxylate?
The InChIKey is XIMXLQCXYCQWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N5O5S/c1-27-10-6-7-13-33(27)37(47)45-18-16-30-26-31(14-15-34(30)45)36-28(2)51-38(42-36)41-35(46)25-29-11-8-12-32(24-29)49-23-9-17-43-19-21-44(22-20-43)39(48)50-40(3,4)5/h6-8,10-15,24,26H,9,16-23,25H2,1-5H3,(H,41,42,46).
What are the key properties of tert-butyl 4-[3-[3-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[3-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]propyl]piperazine-1-carboxylate has a molecular weight of 709.91 g/mol, XLogP of 7.13, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[3-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 170705255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).