N-(2-chloro-6-methylphenyl)-2-[[6-[4-[8-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]iodanuidylpiperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C40H45ClIN10O4S- — CID 168901974

About N-(2-chloro-6-methylphenyl)-2-[[6-[4-[8-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]iodanuidylpiperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[8-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]iodanuidylpiperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 168901974) has the molecular formula C40H45ClIN10O4S- and a molecular weight of 924.29 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[8-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]iodanuidylpiperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-[8-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]iodanuidylpiperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 168901974
• Molecular Formula: C40H45ClIN10O4S-
• Molecular Weight: 924.29 g/mol
• Exact Mass: 923.21
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-[8-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]iodanuidylpiperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN([I-]C(=O)N3CCC4(CCN(c5ccc(C6CCC(=O)NC6=O)cc5)CC4)C3)CC2)n1
• InChI: InChI=1S/C40H45ClIN10O4S/c1-25-4-3-5-30(41)35(25)48-37(55)31-23-43-39(57-31)46-32-22-33(45-26(2)44-32)50-18-20-52(21-19-50)42-38(56)51-17-14-40(24-51)12-15-49(16-13-40)28-8-6-27(7-9-28)29-10-11-34(53)47-36(29)54/h3-9,22-23,29H,10-21,24H2,1-2H3,(H,48,55)(H,47,53,54)(H,43,44,45,46)/q-1
• InChIKey: ISHHZJLVKWDCCS-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 156.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.29
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[8-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]iodanuidylpiperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[8-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]iodanuidylpiperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 168901974) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[8-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]iodanuidylpiperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[8-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]iodanuidylpiperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[8-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]iodanuidylpiperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN([I-]C(=O)N3CCC4(CCN(c5ccc(C6CCC(=O)NC6=O)cc5)CC4)C3)CC2)n1.

What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[8-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]iodanuidylpiperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The InChIKey is ISHHZJLVKWDCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45ClIN10O4S/c1-25-4-3-5-30(41)35(25)48-37(55)31-23-43-39(57-31)46-32-22-33(45-26(2)44-32)50-18-20-52(21-19-50)42-38(56)51-17-14-40(24-51)12-15-49(16-13-40)28-8-6-27(7-9-28)29-10-11-34(53)47-36(29)54/h3-9,22-23,29H,10-21,24H2,1-2H3,(H,48,55)(H,47,53,54)(H,43,44,45,46)/q-1.

What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[8-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]iodanuidylpiperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[8-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]iodanuidylpiperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 924.29 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[8-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]iodanuidylpiperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 168901974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).