ethyl 1-[2-[3-(3,3-dimethylbutyl)-4-oxo-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-2-yl]phenyl]piperidine-4-carboxylate

C38H51N5O5S — CID 59555135

IUPACethyl 1-[2-[3-(3,3-dimethylbutyl)-4-oxo-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-2-yl]phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccccc2C2SC(CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1
InChIInChI=1S/C38H51N5O5S/c1-5-48-36(46)26-14-19-40(20-15-26)31-13-9-7-11-29(31)35-42(23-18-38(2,3)4)34(45)32(49-35)24-33(44)41-21-16-28(17-22-41)43-25-27-10-6-8-12-30(27)39-37(43)47/h6-13,26,28,32,35H,5,14-25H2,1-4H3,(H,39,47)
InChIKeyZBNQDEQXEJTBHE-UHFFFAOYSA-N
MW689.92 g/mol
LogP6.27
Rot. Bonds9

About ethyl 1-[2-[3-(3,3-dimethylbutyl)-4-oxo-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-2-yl]phenyl]piperidine-4-carboxylate

ethyl 1-[2-[3-(3,3-dimethylbutyl)-4-oxo-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-2-yl]phenyl]piperidine-4-carboxylate (PubChem CID 59555135) has the molecular formula C38H51N5O5S and a molecular weight of 689.92 g/mol. Its IUPAC name is ethyl 1-[2-[3-(3,3-dimethylbutyl)-4-oxo-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-2-yl]phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[3-(3,3-dimethylbutyl)-4-oxo-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-2-yl]phenyl]piperidine-4-carboxylate
PubChem CID59555135
Molecular FormulaC38H51N5O5S
Molecular Weight689.92 g/mol
Exact Mass689.36
IUPAC Nameethyl 1-[2-[3-(3,3-dimethylbutyl)-4-oxo-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-2-yl]phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccccc2C2SC(CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1
InChIInChI=1S/C38H51N5O5S/c1-5-48-36(46)26-14-19-40(20-15-26)31-13-9-7-11-29(31)35-42(23-18-38(2,3)4)34(45)32(49-35)24-33(44)41-21-16-28(17-22-41)43-25-27-10-6-8-12-30(27)39-37(43)47/h6-13,26,28,32,35H,5,14-25H2,1-4H3,(H,39,47)
InChIKeyZBNQDEQXEJTBHE-UHFFFAOYSA-N
XLogP6.27
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.92
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[2-[3-(3,3-dimethylbutyl)-4-oxo-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-2-yl]phenyl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[3-(3,3-dimethylbutyl)-4-oxo-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-2-yl]phenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[3-(3,3-dimethylbutyl)-4-oxo-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-2-yl]phenyl]piperidine-4-carboxylate (CID 59555135) is ethyl 1-[2-[3-(3,3-dimethylbutyl)-4-oxo-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-2-yl]phenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[3-(3,3-dimethylbutyl)-4-oxo-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-2-yl]phenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[3-(3,3-dimethylbutyl)-4-oxo-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-2-yl]phenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccccc2C2SC(CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1.
What is the InChIKey of ethyl 1-[2-[3-(3,3-dimethylbutyl)-4-oxo-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-2-yl]phenyl]piperidine-4-carboxylate?
The InChIKey is ZBNQDEQXEJTBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N5O5S/c1-5-48-36(46)26-14-19-40(20-15-26)31-13-9-7-11-29(31)35-42(23-18-38(2,3)4)34(45)32(49-35)24-33(44)41-21-16-28(17-22-41)43-25-27-10-6-8-12-30(27)39-37(43)47/h6-13,26,28,32,35H,5,14-25H2,1-4H3,(H,39,47).
What are the key properties of ethyl 1-[2-[3-(3,3-dimethylbutyl)-4-oxo-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-2-yl]phenyl]piperidine-4-carboxylate?
ethyl 1-[2-[3-(3,3-dimethylbutyl)-4-oxo-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-2-yl]phenyl]piperidine-4-carboxylate has a molecular weight of 689.92 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[3-(3,3-dimethylbutyl)-4-oxo-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-2-yl]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 59555135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).