tert-butyl 4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxylate

C17H22ClN3O2S — CID 164928698

IUPACtert-butyl 4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxylate
SMILESCc1cc(Cl)cc2sc(N3CCN(C(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C17H22ClN3O2S/c1-11-9-12(18)10-13-14(11)19-15(24-13)20-5-7-21(8-6-20)16(22)23-17(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyLUFONJDBDVPMSH-UHFFFAOYSA-N
MW367.90 g/mol
LogP4.32
Rot. Bonds1

About tert-butyl 4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxylate

tert-butyl 4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxylate (PubChem CID 164928698) has the molecular formula C17H22ClN3O2S and a molecular weight of 367.90 g/mol. Its IUPAC name is tert-butyl 4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxylate
PubChem CID164928698
Molecular FormulaC17H22ClN3O2S
Molecular Weight367.90 g/mol
Exact Mass367.11
IUPAC Nametert-butyl 4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxylate
SMILESCc1cc(Cl)cc2sc(N3CCN(C(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C17H22ClN3O2S/c1-11-9-12(18)10-13-14(11)19-15(24-13)20-5-7-21(8-6-20)16(22)23-17(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyLUFONJDBDVPMSH-UHFFFAOYSA-N
XLogP4.32
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.90
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)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

2-[1-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]propan-2-ol
CID 172893518
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzothiazole-5-carboxylic acid
CID 137346705
6-chloro-2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methyl-1,3-benzothiazole
CID 16941765
1-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperidin-4-amine
CID 82192162
methyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 51118404
6-chloro-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methyl-1,3-benzothiazole
CID 16941570
ethyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 90440188
tert-butyl 4-(3-chloro-6,7-dimethylquinoxalin-2-yl)piperazine-1-carboxylate
CID 166485451
1-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-ol
CID 154580823
1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7539819
2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole
CID 16941699
tert-butyl 4-[4-(2-hydroxyethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 10711310

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxylate (CID 164928698) is tert-butyl 4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxylate is Cc1cc(Cl)cc2sc(N3CCN(C(=O)OC(C)(C)C)CC3)nc12.
What is the InChIKey of tert-butyl 4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxylate?
The InChIKey is LUFONJDBDVPMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2S/c1-11-9-12(18)10-13-14(11)19-15(24-13)20-5-7-21(8-6-20)16(22)23-17(2,3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxylate?
tert-butyl 4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxylate has a molecular weight of 367.90 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 164928698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).