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

C20H24N4O2S — CID 141399453

IUPACtert-butyl 4-[4-(5-cyano-4-methyl-1,3-thiazol-2-yl)phenyl]piperazine-1-carboxylate
SMILESCc1nc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)sc1C#N
InChIInChI=1S/C20H24N4O2S/c1-14-17(13-21)27-18(22-14)15-5-7-16(8-6-15)23-9-11-24(12-10-23)19(25)26-20(2,3)4/h5-8H,9-12H2,1-4H3
InChIKeyRQRASRBLATYPEI-UHFFFAOYSA-N
MW384.51 g/mol
LogP4.05
Rot. Bonds2

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

tert-butyl 4-[4-(5-cyano-4-methyl-1,3-thiazol-2-yl)phenyl]piperazine-1-carboxylate (PubChem CID 141399453) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is tert-butyl 4-[4-(5-cyano-4-methyl-1,3-thiazol-2-yl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(5-cyano-4-methyl-1,3-thiazol-2-yl)phenyl]piperazine-1-carboxylate
PubChem CID141399453
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Nametert-butyl 4-[4-(5-cyano-4-methyl-1,3-thiazol-2-yl)phenyl]piperazine-1-carboxylate
SMILESCc1nc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)sc1C#N
InChIInChI=1S/C20H24N4O2S/c1-14-17(13-21)27-18(22-14)15-5-7-16(8-6-15)23-9-11-24(12-10-23)19(25)26-20(2,3)4/h5-8H,9-12H2,1-4H3
InChIKeyRQRASRBLATYPEI-UHFFFAOYSA-N
XLogP4.05
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-(5-cyano-4-methyl-1,3-thiazol-2-yl)phenyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
2-cyano-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 99770705
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
[4-methyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]-1,3-thiazol-5-yl]carbamic acid
CID 174161321
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
tert-butyl 4-[4-(2H-oxazet-4-yl)phenyl]piperazine-1-carboxylate
CID 142155750
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881
tert-butyl 4-[4-(4-methylpyrazol-1-yl)phenyl]piperazine-1-carboxylate
CID 138498080
tert-butyl 4-[1-(4-cyanophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 139714834
tert-butyl 4-(2-methyl-1,3-benzoxazol-6-yl)piperazine-1-carboxylate
CID 20785686

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(5-cyano-4-methyl-1,3-thiazol-2-yl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(5-cyano-4-methyl-1,3-thiazol-2-yl)phenyl]piperazine-1-carboxylate (CID 141399453) is tert-butyl 4-[4-(5-cyano-4-methyl-1,3-thiazol-2-yl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(5-cyano-4-methyl-1,3-thiazol-2-yl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(5-cyano-4-methyl-1,3-thiazol-2-yl)phenyl]piperazine-1-carboxylate is Cc1nc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)sc1C#N.
What is the InChIKey of tert-butyl 4-[4-(5-cyano-4-methyl-1,3-thiazol-2-yl)phenyl]piperazine-1-carboxylate?
The InChIKey is RQRASRBLATYPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-14-17(13-21)27-18(22-14)15-5-7-16(8-6-15)23-9-11-24(12-10-23)19(25)26-20(2,3)4/h5-8H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(5-cyano-4-methyl-1,3-thiazol-2-yl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(5-cyano-4-methyl-1,3-thiazol-2-yl)phenyl]piperazine-1-carboxylate has a molecular weight of 384.51 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(5-cyano-4-methyl-1,3-thiazol-2-yl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 141399453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).