2-[[6-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C32H35N9O6S2 — CID 175210134

About 2-[[6-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

2-[[6-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 175210134) has the molecular formula C32H35N9O6S2 and a molecular weight of 705.82 g/mol. Its IUPAC name is 2-[[6-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[6-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 175210134
• Molecular Formula: C32H35N9O6S2
• Molecular Weight: 705.82 g/mol
• Exact Mass: 705.22
• IUPAC Name: 2-[[6-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(Nc2ncc(C(N)=O)s2)cc(N2CCN(C(=O)CCCCCSc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1
• InChI: InChI=1S/C32H35N9O6S2/c1-18-35-23(37-32-34-17-22(49-32)28(33)44)16-24(36-18)39-11-13-40(14-12-39)26(43)8-3-2-4-15-48-21-7-5-6-19-27(21)31(47)41(30(19)46)20-9-10-25(42)38-29(20)45/h5-7,16-17,20H,2-4,8-15H2,1H3,(H2,33,44)(H,38,42,45)(H,34,35,36,37)
• InChIKey: DQVDXRYXGNCEIP-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 200.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.82
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[[6-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 175210134) is 2-[[6-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[[6-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[[6-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(N)=O)s2)cc(N2CCN(C(=O)CCCCCSc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1.

What is the InChIKey of 2-[[6-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The InChIKey is DQVDXRYXGNCEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N9O6S2/c1-18-35-23(37-32-34-17-22(49-32)28(33)44)16-24(36-18)39-11-13-40(14-12-39)26(43)8-3-2-4-15-48-21-7-5-6-19-27(21)31(47)41(30(19)46)20-9-10-25(42)38-29(20)45/h5-7,16-17,20H,2-4,8-15H2,1H3,(H2,33,44)(H,38,42,45)(H,34,35,36,37).

What are the key properties of 2-[[6-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

2-[[6-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 705.82 g/mol, XLogP of 2.49, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 175210134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).