tert-butyl 4-[[5-[(2,4-dichlorophenyl)methylcarbamoyl]-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate

C21H26Cl2N4O3S — CID 118112742

IUPACtert-butyl 4-[[5-[(2,4-dichlorophenyl)methylcarbamoyl]-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ncc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1
InChIInChI=1S/C21H26Cl2N4O3S/c1-21(2,3)30-20(29)27-8-6-26(7-9-27)13-18-24-12-17(31-18)19(28)25-11-14-4-5-15(22)10-16(14)23/h4-5,10,12H,6-9,11,13H2,1-3H3,(H,25,28)
InChIKeyJGKNBUFEHIPJHE-UHFFFAOYSA-N
MW485.44 g/mol
LogP4.43
Rot. Bonds5

About tert-butyl 4-[[5-[(2,4-dichlorophenyl)methylcarbamoyl]-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[5-[(2,4-dichlorophenyl)methylcarbamoyl]-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 118112742) has the molecular formula C21H26Cl2N4O3S and a molecular weight of 485.44 g/mol. Its IUPAC name is tert-butyl 4-[[5-[(2,4-dichlorophenyl)methylcarbamoyl]-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-[(2,4-dichlorophenyl)methylcarbamoyl]-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate
PubChem CID118112742
Molecular FormulaC21H26Cl2N4O3S
Molecular Weight485.44 g/mol
Exact Mass484.11
IUPAC Nametert-butyl 4-[[5-[(2,4-dichlorophenyl)methylcarbamoyl]-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ncc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1
InChIInChI=1S/C21H26Cl2N4O3S/c1-21(2,3)30-20(29)27-8-6-26(7-9-27)13-18-24-12-17(31-18)19(28)25-11-14-4-5-15(22)10-16(14)23/h4-5,10,12H,6-9,11,13H2,1-3H3,(H,25,28)
InChIKeyJGKNBUFEHIPJHE-UHFFFAOYSA-N
XLogP4.43
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.44
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[(2,4-dichlorophenyl)methylcarbamoyl]-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-[(2,4-dichlorophenyl)methylcarbamoyl]-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate (CID 118112742) is tert-butyl 4-[[5-[(2,4-dichlorophenyl)methylcarbamoyl]-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-[(2,4-dichlorophenyl)methylcarbamoyl]-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-[(2,4-dichlorophenyl)methylcarbamoyl]-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ncc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1.
What is the InChIKey of tert-butyl 4-[[5-[(2,4-dichlorophenyl)methylcarbamoyl]-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate?
The InChIKey is JGKNBUFEHIPJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N4O3S/c1-21(2,3)30-20(29)27-8-6-26(7-9-27)13-18-24-12-17(31-18)19(28)25-11-14-4-5-15(22)10-16(14)23/h4-5,10,12H,6-9,11,13H2,1-3H3,(H,25,28).
What are the key properties of tert-butyl 4-[[5-[(2,4-dichlorophenyl)methylcarbamoyl]-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[5-[(2,4-dichlorophenyl)methylcarbamoyl]-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 485.44 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[(2,4-dichlorophenyl)methylcarbamoyl]-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 118112742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).