N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[[2-[4-(2,6-dioxopiperidin-3-yl)-2-(trifluoromethyl)phenoxy]acetyl]amino]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C37H39ClF3N9O5S — CID 168902101

IUPACN-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[[2-[4-(2,6-dioxopiperidin-3-yl)-2-(trifluoromethyl)phenoxy]acetyl]amino]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCNC(=O)COc3ccc(C4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)n1
InChIInChI=1S/C37H39ClF3N9O5S/c1-21-5-3-6-26(38)33(21)48-35(54)28-19-43-36(56-28)46-29-18-30(45-22(2)44-29)50-15-13-49(14-16-50)12-4-11-42-32(52)20-55-27-9-7-23(17-25(27)37(39,40)41)24-8-10-31(51)47-34(24)53/h3,5-7,9,17-19,24H,4,8,10-16,20H2,1-2H3,(H,42,52)(H,48,54)(H,47,51,53)(H,43,44,45,46)
InChIKeyUWCJXGUTUDYAKJ-UHFFFAOYSA-N
MW814.29 g/mol
LogP5.45
Rot. Bonds13

About N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[[2-[4-(2,6-dioxopiperidin-3-yl)-2-(trifluoromethyl)phenoxy]acetyl]amino]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[[2-[4-(2,6-dioxopiperidin-3-yl)-2-(trifluoromethyl)phenoxy]acetyl]amino]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 168902101) has the molecular formula C37H39ClF3N9O5S and a molecular weight of 814.29 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[[2-[4-(2,6-dioxopiperidin-3-yl)-2-(trifluoromethyl)phenoxy]acetyl]amino]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[[2-[4-(2,6-dioxopiperidin-3-yl)-2-(trifluoromethyl)phenoxy]acetyl]amino]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID168902101
Molecular FormulaC37H39ClF3N9O5S
Molecular Weight814.29 g/mol
Exact Mass813.24
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[[2-[4-(2,6-dioxopiperidin-3-yl)-2-(trifluoromethyl)phenoxy]acetyl]amino]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCNC(=O)COc3ccc(C4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)n1
InChIInChI=1S/C37H39ClF3N9O5S/c1-21-5-3-6-26(38)33(21)48-35(54)28-19-43-36(56-28)46-29-18-30(45-22(2)44-29)50-15-13-49(14-16-50)12-4-11-42-32(52)20-55-27-9-7-23(17-25(27)37(39,40)41)24-8-10-31(51)47-34(24)53/h3,5-7,9,17-19,24H,4,8,10-16,20H2,1-2H3,(H,42,52)(H,48,54)(H,47,51,53)(H,43,44,45,46)
InChIKeyUWCJXGUTUDYAKJ-UHFFFAOYSA-N
XLogP5.45
TPSA170.78 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.29
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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-[3-[[2-[4-(2,6-dioxopiperidin-3-yl)-2-(trifluoromethyl)phenoxy]acetyl]amino]propyl]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-[3-[[2-[4-(2,6-dioxopiperidin-3-yl)-2-(trifluoromethyl)phenoxy]acetyl]amino]propyl]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-[3-[[2-[4-(2,6-dioxopiperidin-3-yl)-2-(trifluoromethyl)phenoxy]acetyl]amino]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 168902101) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[[2-[4-(2,6-dioxopiperidin-3-yl)-2-(trifluoromethyl)phenoxy]acetyl]amino]propyl]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-[3-[[2-[4-(2,6-dioxopiperidin-3-yl)-2-(trifluoromethyl)phenoxy]acetyl]amino]propyl]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-[3-[[2-[4-(2,6-dioxopiperidin-3-yl)-2-(trifluoromethyl)phenoxy]acetyl]amino]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCNC(=O)COc3ccc(C4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)n1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[[2-[4-(2,6-dioxopiperidin-3-yl)-2-(trifluoromethyl)phenoxy]acetyl]amino]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is UWCJXGUTUDYAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClF3N9O5S/c1-21-5-3-6-26(38)33(21)48-35(54)28-19-43-36(56-28)46-29-18-30(45-22(2)44-29)50-15-13-49(14-16-50)12-4-11-42-32(52)20-55-27-9-7-23(17-25(27)37(39,40)41)24-8-10-31(51)47-34(24)53/h3,5-7,9,17-19,24H,4,8,10-16,20H2,1-2H3,(H,42,52)(H,48,54)(H,47,51,53)(H,43,44,45,46).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[[2-[4-(2,6-dioxopiperidin-3-yl)-2-(trifluoromethyl)phenoxy]acetyl]amino]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[[2-[4-(2,6-dioxopiperidin-3-yl)-2-(trifluoromethyl)phenoxy]acetyl]amino]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 814.29 g/mol, XLogP of 5.45, 13 rotatable bonds, 4 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-[3-[[2-[4-(2,6-dioxopiperidin-3-yl)-2-(trifluoromethyl)phenoxy]acetyl]amino]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 168902101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).