tert-butyl N-[5-[4-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-1,4-diazepan-1-yl]-5-oxopentyl]carbamate

C25H34N4O5S — CID 58423119

About tert-butyl N-[5-[4-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-1,4-diazepan-1-yl]-5-oxopentyl]carbamate

tert-butyl N-[5-[4-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-1,4-diazepan-1-yl]-5-oxopentyl]carbamate (PubChem CID 58423119) has the molecular formula C25H34N4O5S and a molecular weight of 502.64 g/mol. Its IUPAC name is tert-butyl N-[5-[4-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-1,4-diazepan-1-yl]-5-oxopentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[4-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-1,4-diazepan-1-yl]-5-oxopentyl]carbamate
• PubChem CID: 58423119
• Molecular Formula: C25H34N4O5S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.22
• IUPAC Name: tert-butyl N-[5-[4-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-1,4-diazepan-1-yl]-5-oxopentyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCCC(=O)N1CCCN(c2ccccc2/C=C2\SC(=O)NC2=O)CC1
• InChI: InChI=1S/C25H34N4O5S/c1-25(2,3)34-23(32)26-12-7-6-11-21(30)29-14-8-13-28(15-16-29)19-10-5-4-9-18(19)17-20-22(31)27-24(33)35-20/h4-5,9-10,17H,6-8,11-16H2,1-3H3,(H,26,32)(H,27,31,33)/b20-17-
• InChIKey: VTKUFDSMTBRYJB-JZJYNLBNSA-N
• XLogP: 3.74
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[4-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-1,4-diazepan-1-yl]-5-oxopentyl]carbamate?

The IUPAC name of tert-butyl N-[5-[4-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-1,4-diazepan-1-yl]-5-oxopentyl]carbamate (CID 58423119) is tert-butyl N-[5-[4-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-1,4-diazepan-1-yl]-5-oxopentyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[4-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-1,4-diazepan-1-yl]-5-oxopentyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[4-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-1,4-diazepan-1-yl]-5-oxopentyl]carbamate is CC(C)(C)OC(=O)NCCCCC(=O)N1CCCN(c2ccccc2/C=C2\SC(=O)NC2=O)CC1.

What is the InChIKey of tert-butyl N-[5-[4-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-1,4-diazepan-1-yl]-5-oxopentyl]carbamate?

The InChIKey is VTKUFDSMTBRYJB-JZJYNLBNSA-N. The full InChI is InChI=1S/C25H34N4O5S/c1-25(2,3)34-23(32)26-12-7-6-11-21(30)29-14-8-13-28(15-16-29)19-10-5-4-9-18(19)17-20-22(31)27-24(33)35-20/h4-5,9-10,17H,6-8,11-16H2,1-3H3,(H,26,32)(H,27,31,33)/b20-17-.

What are the key properties of tert-butyl N-[5-[4-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-1,4-diazepan-1-yl]-5-oxopentyl]carbamate?

tert-butyl N-[5-[4-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-1,4-diazepan-1-yl]-5-oxopentyl]carbamate has a molecular weight of 502.64 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[4-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-1,4-diazepan-1-yl]-5-oxopentyl]carbamate is sourced from PubChem (CID 58423119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).