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

C21H31N5O3S2 — CID 142543248

IUPACpropan-2-yl 4-[5-(4-amino-2-tert-butylsulfinamoylphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESCC(C)OC(=O)N1CCN(c2ncc(-c3ccc(N)cc3S(=O)NC(C)(C)C)s2)CC1
InChIInChI=1S/C21H31N5O3S2/c1-14(2)29-20(27)26-10-8-25(9-11-26)19-23-13-17(30-19)16-7-6-15(22)12-18(16)31(28)24-21(3,4)5/h6-7,12-14,24H,8-11,22H2,1-5H3
InChIKeyBRSXGXKSJGBITA-UHFFFAOYSA-N
MW465.65 g/mol
LogP3.47
Rot. Bonds5

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

propan-2-yl 4-[5-(4-amino-2-tert-butylsulfinamoylphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate (PubChem CID 142543248) has the molecular formula C21H31N5O3S2 and a molecular weight of 465.65 g/mol. Its IUPAC name is propan-2-yl 4-[5-(4-amino-2-tert-butylsulfinamoylphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-(4-amino-2-tert-butylsulfinamoylphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
PubChem CID142543248
Molecular FormulaC21H31N5O3S2
Molecular Weight465.65 g/mol
Exact Mass465.19
IUPAC Namepropan-2-yl 4-[5-(4-amino-2-tert-butylsulfinamoylphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESCC(C)OC(=O)N1CCN(c2ncc(-c3ccc(N)cc3S(=O)NC(C)(C)C)s2)CC1
InChIInChI=1S/C21H31N5O3S2/c1-14(2)29-20(27)26-10-8-25(9-11-26)19-23-13-17(30-19)16-7-6-15(22)12-18(16)31(28)24-21(3,4)5/h6-7,12-14,24H,8-11,22H2,1-5H3
InChIKeyBRSXGXKSJGBITA-UHFFFAOYSA-N
XLogP3.47
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.65
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-(4-amino-2-tert-butylsulfinamoylphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-(4-amino-2-tert-butylsulfinamoylphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate (CID 142543248) is propan-2-yl 4-[5-(4-amino-2-tert-butylsulfinamoylphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-(4-amino-2-tert-butylsulfinamoylphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-(4-amino-2-tert-butylsulfinamoylphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate is CC(C)OC(=O)N1CCN(c2ncc(-c3ccc(N)cc3S(=O)NC(C)(C)C)s2)CC1.
What is the InChIKey of propan-2-yl 4-[5-(4-amino-2-tert-butylsulfinamoylphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The InChIKey is BRSXGXKSJGBITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3S2/c1-14(2)29-20(27)26-10-8-25(9-11-26)19-23-13-17(30-19)16-7-6-15(22)12-18(16)31(28)24-21(3,4)5/h6-7,12-14,24H,8-11,22H2,1-5H3.
What are the key properties of propan-2-yl 4-[5-(4-amino-2-tert-butylsulfinamoylphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
propan-2-yl 4-[5-(4-amino-2-tert-butylsulfinamoylphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate has a molecular weight of 465.65 g/mol, XLogP of 3.47, 5 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-amino-2-tert-butylsulfinamoylphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 142543248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).