tert-butyl N-[4-[5-[4-bromo-2-(ethylaminomethylsulfinyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate

C23H32BrN3O3S2 — CID 163411458

IUPACtert-butyl N-[4-[5-[4-bromo-2-(ethylaminomethylsulfinyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
SMILESCCNCS(=O)c1cc(Br)ccc1-c1cnc(C2CCC(NC(=O)OC(C)(C)C)CC2)s1
InChIInChI=1S/C23H32BrN3O3S2/c1-5-25-14-32(29)20-12-16(24)8-11-18(20)19-13-26-21(31-19)15-6-9-17(10-7-15)27-22(28)30-23(2,3)4/h8,11-13,15,17,25H,5-7,9-10,14H2,1-4H3,(H,27,28)
InChIKeyAAVRIBPWPBRCCD-UHFFFAOYSA-N
MW542.57 g/mol
LogP5.80
Rot. Bonds7

About tert-butyl N-[4-[5-[4-bromo-2-(ethylaminomethylsulfinyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate

tert-butyl N-[4-[5-[4-bromo-2-(ethylaminomethylsulfinyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (PubChem CID 163411458) has the molecular formula C23H32BrN3O3S2 and a molecular weight of 542.57 g/mol. Its IUPAC name is tert-butyl N-[4-[5-[4-bromo-2-(ethylaminomethylsulfinyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[5-[4-bromo-2-(ethylaminomethylsulfinyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
PubChem CID163411458
Molecular FormulaC23H32BrN3O3S2
Molecular Weight542.57 g/mol
Exact Mass541.11
IUPAC Nametert-butyl N-[4-[5-[4-bromo-2-(ethylaminomethylsulfinyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
SMILESCCNCS(=O)c1cc(Br)ccc1-c1cnc(C2CCC(NC(=O)OC(C)(C)C)CC2)s1
InChIInChI=1S/C23H32BrN3O3S2/c1-5-25-14-32(29)20-12-16(24)8-11-18(20)19-13-26-21(31-19)15-6-9-17(10-7-15)27-22(28)30-23(2,3)4/h8,11-13,15,17,25H,5-7,9-10,14H2,1-4H3,(H,27,28)
InChIKeyAAVRIBPWPBRCCD-UHFFFAOYSA-N
XLogP5.80
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.57
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

butan-2-yl N-[4-[5-[4-bromo-2-(tert-butylamino)sulfanylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 167262603
oxetan-3-yl N-[4-[5-(4-carbamoyl-2-ethylsulfinamoylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115675
[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-oxo-1λ5-phospholan-1-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid
CID 168724962
propan-2-yl N-[4-[5-[4-[(benzylamino)oxyamino]-2-tert-butylsulfinamoylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 167083709
propan-2-yl N-[4-[5-[4-(benzylcarbamoylamino)-2-tert-butylsulfinamoylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 138462886
propan-2-yl N-[4-[5-[4-carbamoyl-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155100692
2-[3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]acetic acid
CID 155100768
tert-butyl N-[4-(4-bromo-2-ethylanilino)cyclohexyl]carbamate
CID 113259602
5-bromo-2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethylbenzenesulfonamide
CID 155115482
propan-2-yl N-[4-[5-(4-amino-2-fluorophenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 169263311
5-methylpyridazin-3-amine;propan-2-yl N-[4-[5-[4-bromo-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[(5-methylpyridazin-3-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 158006819
tert-butyl N-[4-[(4-bromo-2-fluorophenyl)methoxycarbonylamino]cyclohexyl]carbamate
CID 154997780

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-[4-bromo-2-(ethylaminomethylsulfinyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[5-[4-bromo-2-(ethylaminomethylsulfinyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (CID 163411458) is tert-butyl N-[4-[5-[4-bromo-2-(ethylaminomethylsulfinyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[5-[4-bromo-2-(ethylaminomethylsulfinyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[5-[4-bromo-2-(ethylaminomethylsulfinyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is CCNCS(=O)c1cc(Br)ccc1-c1cnc(C2CCC(NC(=O)OC(C)(C)C)CC2)s1.
What is the InChIKey of tert-butyl N-[4-[5-[4-bromo-2-(ethylaminomethylsulfinyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?
The InChIKey is AAVRIBPWPBRCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BrN3O3S2/c1-5-25-14-32(29)20-12-16(24)8-11-18(20)19-13-26-21(31-19)15-6-9-17(10-7-15)27-22(28)30-23(2,3)4/h8,11-13,15,17,25H,5-7,9-10,14H2,1-4H3,(H,27,28).
What are the key properties of tert-butyl N-[4-[5-[4-bromo-2-(ethylaminomethylsulfinyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?
tert-butyl N-[4-[5-[4-bromo-2-(ethylaminomethylsulfinyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate has a molecular weight of 542.57 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[5-[4-bromo-2-(ethylaminomethylsulfinyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is sourced from PubChem (CID 163411458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).