butan-2-yl N-[4-[5-[4-bromo-2-(tert-butylamino)sulfanylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate

C24H34BrN3O2S2 — CID 167262603

IUPACbutan-2-yl N-[4-[5-[4-bromo-2-(tert-butylamino)sulfanylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
SMILESCCC(C)OC(=O)NC1CCC(c2ncc(-c3ccc(Br)cc3SNC(C)(C)C)s2)CC1
InChIInChI=1S/C24H34BrN3O2S2/c1-6-15(2)30-23(29)27-18-10-7-16(8-11-18)22-26-14-21(31-22)19-12-9-17(25)13-20(19)32-28-24(3,4)5/h9,12-16,18,28H,6-8,10-11H2,1-5H3,(H,27,29)
InChIKeyHFMZBXCZHHNJSW-UHFFFAOYSA-N
MW540.59 g/mol
LogP7.52
Rot. Bonds7

About butan-2-yl N-[4-[5-[4-bromo-2-(tert-butylamino)sulfanylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate

butan-2-yl N-[4-[5-[4-bromo-2-(tert-butylamino)sulfanylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (PubChem CID 167262603) has the molecular formula C24H34BrN3O2S2 and a molecular weight of 540.59 g/mol. Its IUPAC name is butan-2-yl N-[4-[5-[4-bromo-2-(tert-butylamino)sulfanylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Namebutan-2-yl N-[4-[5-[4-bromo-2-(tert-butylamino)sulfanylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
PubChem CID167262603
Molecular FormulaC24H34BrN3O2S2
Molecular Weight540.59 g/mol
Exact Mass539.13
IUPAC Namebutan-2-yl N-[4-[5-[4-bromo-2-(tert-butylamino)sulfanylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
SMILESCCC(C)OC(=O)NC1CCC(c2ncc(-c3ccc(Br)cc3SNC(C)(C)C)s2)CC1
InChIInChI=1S/C24H34BrN3O2S2/c1-6-15(2)30-23(29)27-18-10-7-16(8-11-18)22-26-14-21(31-22)19-12-9-17(25)13-20(19)32-28-24(3,4)5/h9,12-16,18,28H,6-8,10-11H2,1-5H3,(H,27,29)
InChIKeyHFMZBXCZHHNJSW-UHFFFAOYSA-N
XLogP7.52
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.59
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[5-[4-bromo-2-(ethylaminomethylsulfinyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 163411458
propan-2-yl N-[4-[5-(4-methyl-2-propan-2-ylsulfanylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 167262003
propan-2-yl N-[4-[5-[4-carbamoyl-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155100692
propan-2-yl N-[3-diethylphosphoryl-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate
CID 156832426
propan-2-yl N-[3-methoxy-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate
CID 170361952
propan-2-yl N-[4-[5-[4-(2-aminoethoxy)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115533
propan-2-yl N-[4-[5-(4-amino-2-fluorophenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 169263311
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115451
propan-2-yl N-[3-acetamido-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate
CID 170361875
2-[3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]acetic acid
CID 155100768
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115440
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(6-cyano-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115435

Frequently Asked Questions

What is the IUPAC name of butan-2-yl N-[4-[5-[4-bromo-2-(tert-butylamino)sulfanylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?
The IUPAC name of butan-2-yl N-[4-[5-[4-bromo-2-(tert-butylamino)sulfanylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (CID 167262603) is butan-2-yl N-[4-[5-[4-bromo-2-(tert-butylamino)sulfanylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.
What is the SMILES notation for butan-2-yl N-[4-[5-[4-bromo-2-(tert-butylamino)sulfanylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?
The canonical SMILES for butan-2-yl N-[4-[5-[4-bromo-2-(tert-butylamino)sulfanylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is CCC(C)OC(=O)NC1CCC(c2ncc(-c3ccc(Br)cc3SNC(C)(C)C)s2)CC1.
What is the InChIKey of butan-2-yl N-[4-[5-[4-bromo-2-(tert-butylamino)sulfanylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?
The InChIKey is HFMZBXCZHHNJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34BrN3O2S2/c1-6-15(2)30-23(29)27-18-10-7-16(8-11-18)22-26-14-21(31-22)19-12-9-17(25)13-20(19)32-28-24(3,4)5/h9,12-16,18,28H,6-8,10-11H2,1-5H3,(H,27,29).
What are the key properties of butan-2-yl N-[4-[5-[4-bromo-2-(tert-butylamino)sulfanylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?
butan-2-yl N-[4-[5-[4-bromo-2-(tert-butylamino)sulfanylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate has a molecular weight of 540.59 g/mol, XLogP of 7.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl N-[4-[5-[4-bromo-2-(tert-butylamino)sulfanylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is sourced from PubChem (CID 167262603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).