propan-2-yl 4-[5-(4-acetamido-2-tert-butylsulfinamoylphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate

C23H33N5O4S2 — CID 138462624

IUPACpropan-2-yl 4-[5-(4-acetamido-2-tert-butylsulfinamoylphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESCC(=O)Nc1ccc(-c2cnc(N3CCN(C(=O)OC(C)C)CC3)s2)c(S(=O)NC(C)(C)C)c1
InChIInChI=1S/C23H33N5O4S2/c1-15(2)32-22(30)28-11-9-27(10-12-28)21-24-14-19(33-21)18-8-7-17(25-16(3)29)13-20(18)34(31)26-23(4,5)6/h7-8,13-15,26H,9-12H2,1-6H3,(H,25,29)
InChIKeyMHXFEDNONBVYOG-UHFFFAOYSA-N
MW507.68 g/mol
LogP3.85
Rot. Bonds6

About propan-2-yl 4-[5-(4-acetamido-2-tert-butylsulfinamoylphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate

propan-2-yl 4-[5-(4-acetamido-2-tert-butylsulfinamoylphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate (PubChem CID 138462624) has the molecular formula C23H33N5O4S2 and a molecular weight of 507.68 g/mol. Its IUPAC name is propan-2-yl 4-[5-(4-acetamido-2-tert-butylsulfinamoylphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-(4-acetamido-2-tert-butylsulfinamoylphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
PubChem CID138462624
Molecular FormulaC23H33N5O4S2
Molecular Weight507.68 g/mol
Exact Mass507.20
IUPAC Namepropan-2-yl 4-[5-(4-acetamido-2-tert-butylsulfinamoylphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESCC(=O)Nc1ccc(-c2cnc(N3CCN(C(=O)OC(C)C)CC3)s2)c(S(=O)NC(C)(C)C)c1
InChIInChI=1S/C23H33N5O4S2/c1-15(2)32-22(30)28-11-9-27(10-12-28)21-24-14-19(33-21)18-8-7-17(25-16(3)29)13-20(18)34(31)26-23(4,5)6/h7-8,13-15,26H,9-12H2,1-6H3,(H,25,29)
InChIKeyMHXFEDNONBVYOG-UHFFFAOYSA-N
XLogP3.85
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.68
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 4-[5-(4-amino-2-tert-butylsulfinamoylphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 142543248
N-[4-(5-bromo-1,3-thiazol-2-yl)-3-tert-butylsulfinamoylphenyl]acetamide
CID 137411851
N-[3-tert-butylsulfinamoyl-4-[2-[4-(methanesulfonamido)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide
CID 137411835
propan-2-yl N-[3-tert-butylsulfinamoyl-4-(1,3-thiazol-5-yl)phenyl]carbamate;propan-2-yl N-cyclobutylcarbamate
CID 155746901
tert-butyl 4-[5-[2-tert-butylsulfinamoyl-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 155429210
propan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxylate
CID 168724904
propan-2-yl N-[4-[5-[4-(benzylcarbamoylamino)-2-tert-butylsulfinamoylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 138462886
tert-butyl 4-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-(propan-2-yloxycarbonylamino)phenyl]piperazine-1-carboxylate;propan-2-yl carbamate
CID 169263449
1-[3-(tert-butylsulfamoyl)-4-methylphenyl]-3-(pyridin-2-ylmethyl)urea;methane;propan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;propan-2-yl 4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 159191200
CID 89017886
CID 89017886
N-[3-(tert-butylamino)sulfanyl-4-[2-[4-(methylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide
CID 137411863
N-[4-(2-bromo-1,3-thiazol-5-yl)-3-(tert-butylsulfamoyl)phenyl]acetamide;tert-butyl 1-[5-[4-acetamido-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate;N-[3-(tert-butylsulfamoyl)-4-(2-piperazin-1-yl-1,3-thiazol-5-yl)phenyl]acetamide;piperidin-4-ol;propan-2-yl 1-[5-[4-acetamido-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate;propan-2-yl 1-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate;propan-2-yl 1-[5-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate;bis(propan-2-yl carbonochloridate);2,2,2-trifluoroacetaldehyde
CID 158721168

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-(4-acetamido-2-tert-butylsulfinamoylphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-(4-acetamido-2-tert-butylsulfinamoylphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate (CID 138462624) is propan-2-yl 4-[5-(4-acetamido-2-tert-butylsulfinamoylphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-(4-acetamido-2-tert-butylsulfinamoylphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-(4-acetamido-2-tert-butylsulfinamoylphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate is CC(=O)Nc1ccc(-c2cnc(N3CCN(C(=O)OC(C)C)CC3)s2)c(S(=O)NC(C)(C)C)c1.
What is the InChIKey of propan-2-yl 4-[5-(4-acetamido-2-tert-butylsulfinamoylphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The InChIKey is MHXFEDNONBVYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O4S2/c1-15(2)32-22(30)28-11-9-27(10-12-28)21-24-14-19(33-21)18-8-7-17(25-16(3)29)13-20(18)34(31)26-23(4,5)6/h7-8,13-15,26H,9-12H2,1-6H3,(H,25,29).
What are the key properties of propan-2-yl 4-[5-(4-acetamido-2-tert-butylsulfinamoylphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
propan-2-yl 4-[5-(4-acetamido-2-tert-butylsulfinamoylphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate has a molecular weight of 507.68 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-(4-acetamido-2-tert-butylsulfinamoylphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 138462624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).