propan-2-yl N-[3-tert-butylsulfinamoyl-4-(1,3-thiazol-5-yl)phenyl]carbamate;propan-2-yl N-cyclobutylcarbamate

C25H38N4O5S2 — CID 155746901

IUPACpropan-2-yl N-[3-tert-butylsulfinamoyl-4-(1,3-thiazol-5-yl)phenyl]carbamate;propan-2-yl N-cyclobutylcarbamate
SMILESCC(C)OC(=O)NC1CCC1.CC(C)OC(=O)Nc1ccc(-c2cncs2)c(S(=O)NC(C)(C)C)c1
InChIInChI=1S/C17H23N3O3S2.C8H15NO2/c1-11(2)23-16(21)19-12-6-7-13(14-9-18-10-24-14)15(8-12)25(22)20-17(3,4)5;1-6(2)11-8(10)9-7-4-3-5-7/h6-11,20H,1-5H3,(H,19,21);6-7H,3-5H2,1-2H3,(H,9,10)
InChIKeyUJHSKERVXZURTC-UHFFFAOYSA-N
MW538.74 g/mol
LogP5.85
Rot. Bonds7

About propan-2-yl N-[3-tert-butylsulfinamoyl-4-(1,3-thiazol-5-yl)phenyl]carbamate;propan-2-yl N-cyclobutylcarbamate

propan-2-yl N-[3-tert-butylsulfinamoyl-4-(1,3-thiazol-5-yl)phenyl]carbamate;propan-2-yl N-cyclobutylcarbamate (PubChem CID 155746901) has the molecular formula C25H38N4O5S2 and a molecular weight of 538.74 g/mol. Its IUPAC name is propan-2-yl N-[3-tert-butylsulfinamoyl-4-(1,3-thiazol-5-yl)phenyl]carbamate;propan-2-yl N-cyclobutylcarbamate.

Molecular Properties

Compound Namepropan-2-yl N-[3-tert-butylsulfinamoyl-4-(1,3-thiazol-5-yl)phenyl]carbamate;propan-2-yl N-cyclobutylcarbamate
PubChem CID155746901
Molecular FormulaC25H38N4O5S2
Molecular Weight538.74 g/mol
Exact Mass538.23
IUPAC Namepropan-2-yl N-[3-tert-butylsulfinamoyl-4-(1,3-thiazol-5-yl)phenyl]carbamate;propan-2-yl N-cyclobutylcarbamate
SMILESCC(C)OC(=O)NC1CCC1.CC(C)OC(=O)Nc1ccc(-c2cncs2)c(S(=O)NC(C)(C)C)c1
InChIInChI=1S/C17H23N3O3S2.C8H15NO2/c1-11(2)23-16(21)19-12-6-7-13(14-9-18-10-24-14)15(8-12)25(22)20-17(3,4)5;1-6(2)11-8(10)9-7-4-3-5-7/h6-11,20H,1-5H3,(H,19,21);6-7H,3-5H2,1-2H3,(H,9,10)
InChIKeyUJHSKERVXZURTC-UHFFFAOYSA-N
XLogP5.85
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.74
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(benzylamino)oxyamino]-2-tert-butylsulfinamoylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 167083709
propan-2-yl 4-[5-(4-acetamido-2-tert-butylsulfinamoylphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 138462624
propan-2-yl N-[3-acetamido-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate
CID 170361875
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-[(6S)-6-[5-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-3-yl]carbamate
CID 139296077
propan-2-yl N-[3-diethylphosphoryl-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate
CID 156832426
N-[3-tert-butylsulfinamoyl-4-[2-[4-(methanesulfonamido)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide
CID 137411835
methane;propan-2-yl N-[4-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate;propan-2-yl carbonochloridate
CID 158526795
N-[4-(5-bromo-1,3-thiazol-2-yl)-3-tert-butylsulfinamoylphenyl]acetamide
CID 137411851
propan-2-yl N-[4-[5-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3,4-thiadiazol-2-yl]-3-propan-2-ylsulfanylphenyl]carbamate
CID 166513629
propan-2-yl N-[3-cyclopropylsulfanyl-4-[2-[4-(methylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate
CID 167263056

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[3-tert-butylsulfinamoyl-4-(1,3-thiazol-5-yl)phenyl]carbamate;propan-2-yl N-cyclobutylcarbamate?
The IUPAC name of propan-2-yl N-[3-tert-butylsulfinamoyl-4-(1,3-thiazol-5-yl)phenyl]carbamate;propan-2-yl N-cyclobutylcarbamate (CID 155746901) is propan-2-yl N-[3-tert-butylsulfinamoyl-4-(1,3-thiazol-5-yl)phenyl]carbamate;propan-2-yl N-cyclobutylcarbamate.
What is the SMILES notation for propan-2-yl N-[3-tert-butylsulfinamoyl-4-(1,3-thiazol-5-yl)phenyl]carbamate;propan-2-yl N-cyclobutylcarbamate?
The canonical SMILES for propan-2-yl N-[3-tert-butylsulfinamoyl-4-(1,3-thiazol-5-yl)phenyl]carbamate;propan-2-yl N-cyclobutylcarbamate is CC(C)OC(=O)NC1CCC1.CC(C)OC(=O)Nc1ccc(-c2cncs2)c(S(=O)NC(C)(C)C)c1.
What is the InChIKey of propan-2-yl N-[3-tert-butylsulfinamoyl-4-(1,3-thiazol-5-yl)phenyl]carbamate;propan-2-yl N-cyclobutylcarbamate?
The InChIKey is UJHSKERVXZURTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S2.C8H15NO2/c1-11(2)23-16(21)19-12-6-7-13(14-9-18-10-24-14)15(8-12)25(22)20-17(3,4)5;1-6(2)11-8(10)9-7-4-3-5-7/h6-11,20H,1-5H3,(H,19,21);6-7H,3-5H2,1-2H3,(H,9,10).
What are the key properties of propan-2-yl N-[3-tert-butylsulfinamoyl-4-(1,3-thiazol-5-yl)phenyl]carbamate;propan-2-yl N-cyclobutylcarbamate?
propan-2-yl N-[3-tert-butylsulfinamoyl-4-(1,3-thiazol-5-yl)phenyl]carbamate;propan-2-yl N-cyclobutylcarbamate has a molecular weight of 538.74 g/mol, XLogP of 5.85, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[3-tert-butylsulfinamoyl-4-(1,3-thiazol-5-yl)phenyl]carbamate;propan-2-yl N-cyclobutylcarbamate is sourced from PubChem (CID 155746901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).