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

C37H39ClN10O5S — CID 164613636

IUPACN-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIInChI=1S/C37H39ClN10O5S/c1-21-7-5-9-24(38)32(21)45-34(51)27-20-40-37(54-27)43-28-19-29(42-22(2)41-28)47-17-15-46(16-18-47)14-4-3-13-39-25-10-6-8-23-31(25)36(53)48(35(23)52)26-11-12-30(49)44-33(26)50/h5-10,19-20,26,39H,3-4,11-18H2,1-2H3,(H,45,51)(H,44,49,50)(H,40,41,42,43)
InChIKeyWXBNWDRYXKZBKS-UHFFFAOYSA-N
MW771.30 g/mol
LogP4.61
Rot. Bonds12

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

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 164613636) has the molecular formula C37H39ClN10O5S and a molecular weight of 771.30 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID164613636
Molecular FormulaC37H39ClN10O5S
Molecular Weight771.30 g/mol
Exact Mass770.25
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIInChI=1S/C37H39ClN10O5S/c1-21-7-5-9-24(38)32(21)45-34(51)27-20-40-37(54-27)43-28-19-29(42-22(2)41-28)47-17-15-46(16-18-47)14-4-3-13-39-25-10-6-8-23-31(25)36(53)48(35(23)52)26-11-12-30(49)44-33(26)50/h5-10,19-20,26,39H,3-4,11-18H2,1-2H3,(H,45,51)(H,44,49,50)(H,40,41,42,43)
InChIKeyWXBNWDRYXKZBKS-UHFFFAOYSA-N
XLogP4.61
TPSA181.86 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.30
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 164613636) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is WXBNWDRYXKZBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClN10O5S/c1-21-7-5-9-24(38)32(21)45-34(51)27-20-40-37(54-27)43-28-19-29(42-22(2)41-28)47-17-15-46(16-18-47)14-4-3-13-39-25-10-6-8-23-31(25)36(53)48(35(23)52)26-11-12-30(49)44-33(26)50/h5-10,19-20,26,39H,3-4,11-18H2,1-2H3,(H,45,51)(H,44,49,50)(H,40,41,42,43).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 771.30 g/mol, XLogP of 4.61, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 164613636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).