2-bromo-4-methyl-1,3-thiazole;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate

C32H42BrF3N8O8S2 — CID 167622283

IUPAC2-bromo-4-methyl-1,3-thiazole;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)N(c1nc(C(F)(F)F)cs1)C2=O.CC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)NC2=O.Cc1csc(Br)n1
InChIInChI=1S/C16H19F3N4O4S.C12H19N3O4.C4H4BrNS/c1-14(2,3)27-13(26)22-6-4-15(5-7-22)10(24)23(11(25)21-15)12-20-9(8-28-12)16(17,18)19;1-11(2,3)19-10(18)15-6-4-12(5-7-15)8(16)13-9(17)14-12;1-3-2-7-4(5)6-3/h8H,4-7H2,1-3H3,(H,21,25);4-7H2,1-3H3,(H2,13,14,16,17);2H,1H3
InChIKeyMPNKHVCNPXVMFW-UHFFFAOYSA-N
MW867.77 g/mol
LogP5.80
Rot. Bonds1

About 2-bromo-4-methyl-1,3-thiazole;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate

2-bromo-4-methyl-1,3-thiazole;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 167622283) has the molecular formula C32H42BrF3N8O8S2 and a molecular weight of 867.77 g/mol. Its IUPAC name is 2-bromo-4-methyl-1,3-thiazole;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name2-bromo-4-methyl-1,3-thiazole;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate
PubChem CID167622283
Molecular FormulaC32H42BrF3N8O8S2
Molecular Weight867.77 g/mol
Exact Mass866.17
IUPAC Name2-bromo-4-methyl-1,3-thiazole;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)N(c1nc(C(F)(F)F)cs1)C2=O.CC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)NC2=O.Cc1csc(Br)n1
InChIInChI=1S/C16H19F3N4O4S.C12H19N3O4.C4H4BrNS/c1-14(2,3)27-13(26)22-6-4-15(5-7-22)10(24)23(11(25)21-15)12-20-9(8-28-12)16(17,18)19;1-11(2,3)19-10(18)15-6-4-12(5-7-15)8(16)13-9(17)14-12;1-3-2-7-4(5)6-3/h8H,4-7H2,1-3H3,(H,21,25);4-7H2,1-3H3,(H2,13,14,16,17);2H,1H3
InChIKeyMPNKHVCNPXVMFW-UHFFFAOYSA-N
XLogP5.80
TPSA192.47 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds1
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.77
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-bromo-4-methyl-1,3-thiazole;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 2,4-dioxo-3-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 167647528
tert-butyl 2,4-dioxo-3-(4-phenylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 57385245
8-(2-methyl-1,3-thiazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 47445313
tert-butyl 4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate
CID 171701266
tert-butyl 2,4-dioxo-3-quinolin-5-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 139306207
tert-butyl 3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 130597040
8-(4,6-dimethylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 154829225
8-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 115949458
tert-butyl 3-(oxiran-2-ylmethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 18931289
tert-butyl 4-[N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111815243
8-(2-amino-2-ethylbutanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 79814900
tert-butyl 2-methyl-3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 130597122

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-1,3-thiazole;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of 2-bromo-4-methyl-1,3-thiazole;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 167622283) is 2-bromo-4-methyl-1,3-thiazole;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for 2-bromo-4-methyl-1,3-thiazole;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for 2-bromo-4-methyl-1,3-thiazole;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)N(c1nc(C(F)(F)F)cs1)C2=O.CC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)NC2=O.Cc1csc(Br)n1.
What is the InChIKey of 2-bromo-4-methyl-1,3-thiazole;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The InChIKey is MPNKHVCNPXVMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O4S.C12H19N3O4.C4H4BrNS/c1-14(2,3)27-13(26)22-6-4-15(5-7-22)10(24)23(11(25)21-15)12-20-9(8-28-12)16(17,18)19;1-11(2,3)19-10(18)15-6-4-12(5-7-15)8(16)13-9(17)14-12;1-3-2-7-4(5)6-3/h8H,4-7H2,1-3H3,(H,21,25);4-7H2,1-3H3,(H2,13,14,16,17);2H,1H3.
What are the key properties of 2-bromo-4-methyl-1,3-thiazole;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
2-bromo-4-methyl-1,3-thiazole;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 867.77 g/mol, XLogP of 5.80, 1 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-1,3-thiazole;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 167622283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).