4-[[[4-[5-chloro-2-[[1-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile

C33H34ClN9O5S — CID 172610839

About 4-[[[4-[5-chloro-2-[[1-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile

4-[[[4-[5-chloro-2-[[1-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile (PubChem CID 172610839) has the molecular formula C33H34ClN9O5S and a molecular weight of 704.21 g/mol. Its IUPAC name is 4-[[[4-[5-chloro-2-[[1-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile.

Molecular Properties

• Compound Name: 4-[[[4-[5-chloro-2-[[1-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile
• PubChem CID: 172610839
• Molecular Formula: C33H34ClN9O5S
• Molecular Weight: 704.21 g/mol
• Exact Mass: 703.21
• IUPAC Name: 4-[[[4-[5-chloro-2-[[1-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile
• SMILES: N#CC1(CNc2nc(-c3cc(NC4CCN(Cc5ccc6c(c5)C(=O)N(N5CCC(=O)NC5=O)C6=O)CC4)ncc3Cl)cs2)CCOCC1
• InChI: InChI=1S/C33H34ClN9O5S/c34-25-15-36-27(14-24(25)26-17-49-31(39-26)37-19-33(18-35)6-11-48-12-7-33)38-21-3-8-41(9-4-21)16-20-1-2-22-23(13-20)30(46)43(29(22)45)42-10-5-28(44)40-32(42)47/h1-2,13-15,17,21H,3-12,16,19H2,(H,36,38)(H,37,39)(H,40,44,47)
• InChIKey: PMXCCFTXQVPUBS-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 172.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.21
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[5-chloro-2-[[1-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile?

The IUPAC name of 4-[[[4-[5-chloro-2-[[1-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile (CID 172610839) is 4-[[[4-[5-chloro-2-[[1-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile.

What is the SMILES notation for 4-[[[4-[5-chloro-2-[[1-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile?

The canonical SMILES for 4-[[[4-[5-chloro-2-[[1-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile is N#CC1(CNc2nc(-c3cc(NC4CCN(Cc5ccc6c(c5)C(=O)N(N5CCC(=O)NC5=O)C6=O)CC4)ncc3Cl)cs2)CCOCC1.

What is the InChIKey of 4-[[[4-[5-chloro-2-[[1-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile?

The InChIKey is PMXCCFTXQVPUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN9O5S/c34-25-15-36-27(14-24(25)26-17-49-31(39-26)37-19-33(18-35)6-11-48-12-7-33)38-21-3-8-41(9-4-21)16-20-1-2-22-23(13-20)30(46)43(29(22)45)42-10-5-28(44)40-32(42)47/h1-2,13-15,17,21H,3-12,16,19H2,(H,36,38)(H,37,39)(H,40,44,47).

What are the key properties of 4-[[[4-[5-chloro-2-[[1-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile?

4-[[[4-[5-chloro-2-[[1-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile has a molecular weight of 704.21 g/mol, XLogP of 4.12, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[4-[5-chloro-2-[[1-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile is sourced from PubChem (CID 172610839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).