(5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(cyclohexylmethyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one

C40H55FN6O3S — CID 25205511

About (5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(cyclohexylmethyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one

(5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(cyclohexylmethyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one (PubChem CID 25205511) has the molecular formula C40H55FN6O3S and a molecular weight of 718.98 g/mol. Its IUPAC name is (5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(cyclohexylmethyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(cyclohexylmethyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
• PubChem CID: 25205511
• Molecular Formula: C40H55FN6O3S
• Molecular Weight: 718.98 g/mol
• Exact Mass: 718.40
• IUPAC Name: (5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(cyclohexylmethyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
• SMILES: CC(C)(C)N1CCN(c2c(F)cccc2C2S[C@@H](CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CC2CCCCC2)CC1
• InChI: InChI=1S/C40H55FN6O3S/c1-40(2,3)45-24-22-44(23-25-45)36-31(13-9-14-32(36)41)38-47(27-28-10-5-4-6-11-28)37(49)34(51-38)26-35(48)43-19-17-30(18-20-43)46-21-16-29-12-7-8-15-33(29)42-39(46)50/h7-9,12-15,28,30,34,38H,4-6,10-11,16-27H2,1-3H3,(H,42,50)/t34-,38?/m0/s1
• InChIKey: ZJDQQZZLDJOTLF-OEEKEXDXSA-N
• XLogP: 6.74
• TPSA: 79.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.98
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(cyclohexylmethyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?

The IUPAC name of (5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(cyclohexylmethyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one (CID 25205511) is (5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(cyclohexylmethyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(cyclohexylmethyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?

The canonical SMILES for (5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(cyclohexylmethyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one is CC(C)(C)N1CCN(c2c(F)cccc2C2S[C@@H](CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CC2CCCCC2)CC1.

What is the InChIKey of (5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(cyclohexylmethyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?

The InChIKey is ZJDQQZZLDJOTLF-OEEKEXDXSA-N. The full InChI is InChI=1S/C40H55FN6O3S/c1-40(2,3)45-24-22-44(23-25-45)36-31(13-9-14-32(36)41)38-47(27-28-10-5-4-6-11-28)37(49)34(51-38)26-35(48)43-19-17-30(18-20-43)46-21-16-29-12-7-8-15-33(29)42-39(46)50/h7-9,12-15,28,30,34,38H,4-6,10-11,16-27H2,1-3H3,(H,42,50)/t34-,38?/m0/s1.

What are the key properties of (5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(cyclohexylmethyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?

(5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(cyclohexylmethyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one has a molecular weight of 718.98 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(cyclohexylmethyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 25205511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).