methyl 3-(1,3-benzothiazol-2-ylmethylamino)-1-benzylpiperidine-3-carboxylate

C22H25N3O2S — CID 75397231

IUPACmethyl 3-(1,3-benzothiazol-2-ylmethylamino)-1-benzylpiperidine-3-carboxylate
SMILESCOC(=O)C1(NCc2nc3ccccc3s2)CCCN(Cc2ccccc2)C1
InChIInChI=1S/C22H25N3O2S/c1-27-21(26)22(23-14-20-24-18-10-5-6-11-19(18)28-20)12-7-13-25(16-22)15-17-8-3-2-4-9-17/h2-6,8-11,23H,7,12-16H2,1H3
InChIKeyATASUDSGLCGHQS-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.59
Rot. Bonds6

About methyl 3-(1,3-benzothiazol-2-ylmethylamino)-1-benzylpiperidine-3-carboxylate

methyl 3-(1,3-benzothiazol-2-ylmethylamino)-1-benzylpiperidine-3-carboxylate (PubChem CID 75397231) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is methyl 3-(1,3-benzothiazol-2-ylmethylamino)-1-benzylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1,3-benzothiazol-2-ylmethylamino)-1-benzylpiperidine-3-carboxylate
PubChem CID75397231
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Namemethyl 3-(1,3-benzothiazol-2-ylmethylamino)-1-benzylpiperidine-3-carboxylate
SMILESCOC(=O)C1(NCc2nc3ccccc3s2)CCCN(Cc2ccccc2)C1
InChIInChI=1S/C22H25N3O2S/c1-27-21(26)22(23-14-20-24-18-10-5-6-11-19(18)28-20)12-7-13-25(16-22)15-17-8-3-2-4-9-17/h2-6,8-11,23H,7,12-16H2,1H3
InChIKeyATASUDSGLCGHQS-UHFFFAOYSA-N
XLogP3.59
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-(1,3-benzothiazol-2-ylmethylamino)-1-benzylpiperidine-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzothiazol-2-ylmethylamino)-1-benzylpiperidine-3-carboxylate?
The IUPAC name of methyl 3-(1,3-benzothiazol-2-ylmethylamino)-1-benzylpiperidine-3-carboxylate (CID 75397231) is methyl 3-(1,3-benzothiazol-2-ylmethylamino)-1-benzylpiperidine-3-carboxylate.
What is the SMILES notation for methyl 3-(1,3-benzothiazol-2-ylmethylamino)-1-benzylpiperidine-3-carboxylate?
The canonical SMILES for methyl 3-(1,3-benzothiazol-2-ylmethylamino)-1-benzylpiperidine-3-carboxylate is COC(=O)C1(NCc2nc3ccccc3s2)CCCN(Cc2ccccc2)C1.
What is the InChIKey of methyl 3-(1,3-benzothiazol-2-ylmethylamino)-1-benzylpiperidine-3-carboxylate?
The InChIKey is ATASUDSGLCGHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-27-21(26)22(23-14-20-24-18-10-5-6-11-19(18)28-20)12-7-13-25(16-22)15-17-8-3-2-4-9-17/h2-6,8-11,23H,7,12-16H2,1H3.
What are the key properties of methyl 3-(1,3-benzothiazol-2-ylmethylamino)-1-benzylpiperidine-3-carboxylate?
methyl 3-(1,3-benzothiazol-2-ylmethylamino)-1-benzylpiperidine-3-carboxylate has a molecular weight of 395.53 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-benzothiazol-2-ylmethylamino)-1-benzylpiperidine-3-carboxylate is sourced from PubChem (CID 75397231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).