tert-butyl 4-[[5-[chloro-[(4-chlorophenyl)methyl]carbamoyl]-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate

C21H26Cl2N4O3S — CID 118112745

IUPACtert-butyl 4-[[5-[chloro-[(4-chlorophenyl)methyl]carbamoyl]-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ncc(C(=O)N(Cl)Cc3ccc(Cl)cc3)s2)CC1
InChIInChI=1S/C21H26Cl2N4O3S/c1-21(2,3)30-20(29)26-10-8-25(9-11-26)14-18-24-12-17(31-18)19(28)27(23)13-15-4-6-16(22)7-5-15/h4-7,12H,8-11,13-14H2,1-3H3
InChIKeyPZTSLAGYUIFPPD-UHFFFAOYSA-N
MW485.44 g/mol
LogP4.65
Rot. Bonds5

About tert-butyl 4-[[5-[chloro-[(4-chlorophenyl)methyl]carbamoyl]-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[5-[chloro-[(4-chlorophenyl)methyl]carbamoyl]-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 118112745) has the molecular formula C21H26Cl2N4O3S and a molecular weight of 485.44 g/mol. Its IUPAC name is tert-butyl 4-[[5-[chloro-[(4-chlorophenyl)methyl]carbamoyl]-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-[chloro-[(4-chlorophenyl)methyl]carbamoyl]-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate
PubChem CID118112745
Molecular FormulaC21H26Cl2N4O3S
Molecular Weight485.44 g/mol
Exact Mass484.11
IUPAC Nametert-butyl 4-[[5-[chloro-[(4-chlorophenyl)methyl]carbamoyl]-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ncc(C(=O)N(Cl)Cc3ccc(Cl)cc3)s2)CC1
InChIInChI=1S/C21H26Cl2N4O3S/c1-21(2,3)30-20(29)26-10-8-25(9-11-26)14-18-24-12-17(31-18)19(28)27(23)13-15-4-6-16(22)7-5-15/h4-7,12H,8-11,13-14H2,1-3H3
InChIKeyPZTSLAGYUIFPPD-UHFFFAOYSA-N
XLogP4.65
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.44
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[chloro-[(4-chlorophenyl)methyl]carbamoyl]-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-[chloro-[(4-chlorophenyl)methyl]carbamoyl]-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate (CID 118112745) is tert-butyl 4-[[5-[chloro-[(4-chlorophenyl)methyl]carbamoyl]-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-[chloro-[(4-chlorophenyl)methyl]carbamoyl]-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-[chloro-[(4-chlorophenyl)methyl]carbamoyl]-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ncc(C(=O)N(Cl)Cc3ccc(Cl)cc3)s2)CC1.
What is the InChIKey of tert-butyl 4-[[5-[chloro-[(4-chlorophenyl)methyl]carbamoyl]-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate?
The InChIKey is PZTSLAGYUIFPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N4O3S/c1-21(2,3)30-20(29)26-10-8-25(9-11-26)14-18-24-12-17(31-18)19(28)27(23)13-15-4-6-16(22)7-5-15/h4-7,12H,8-11,13-14H2,1-3H3.
What are the key properties of tert-butyl 4-[[5-[chloro-[(4-chlorophenyl)methyl]carbamoyl]-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[5-[chloro-[(4-chlorophenyl)methyl]carbamoyl]-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 485.44 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[chloro-[(4-chlorophenyl)methyl]carbamoyl]-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 118112745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).