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

C22H25N3O2S — CID 97253466

IUPACmethyl (3S)-3-(1,3-benzothiazol-2-ylmethylamino)-1-benzylpiperidine-3-carboxylate
SMILESCOC(=O)[C@]1(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/t22-/m0/s1
InChIKeyATASUDSGLCGHQS-QFIPXVFZSA-N
MW395.53 g/mol
LogP3.59
Rot. Bonds6

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

methyl (3S)-3-(1,3-benzothiazol-2-ylmethylamino)-1-benzylpiperidine-3-carboxylate (PubChem CID 97253466) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is methyl (3S)-3-(1,3-benzothiazol-2-ylmethylamino)-1-benzylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-(1,3-benzothiazol-2-ylmethylamino)-1-benzylpiperidine-3-carboxylate
PubChem CID97253466
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Namemethyl (3S)-3-(1,3-benzothiazol-2-ylmethylamino)-1-benzylpiperidine-3-carboxylate
SMILESCOC(=O)[C@]1(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/t22-/m0/s1
InChIKeyATASUDSGLCGHQS-QFIPXVFZSA-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

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Related Compounds

methyl 3-(1,3-benzothiazol-2-ylmethylamino)-1-benzylpiperidine-3-carboxylate
CID 75397231
1-benzyl-3-(methylamino)piperidine-3-carboxylic acid
CID 43753689
2-(1,3-benzothiazol-2-ylmethoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 24550639
methyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate
CID 79047230
3-(1,3-benzothiazol-2-yl)-N-(1-benzylpyrrolidin-3-yl)propanamide
CID 17440094
1-(1,3-benzothiazol-2-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83079744
ethyl 1-benzyl-3-(propylamino)pyrrolidine-3-carboxylate
CID 60796783
methyl 1-(4-benzylpiperazin-1-yl)cyclopropane-1-carboxylate
CID 164519909
methyl 3-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate
CID 67228894
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea
CID 47133738
CID 88579615
CID 88579615
N-(1,3-benzothiazol-2-ylmethyl)-4-(2-methoxyethyl)piperidin-4-amine
CID 136558932

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(1,3-benzothiazol-2-ylmethylamino)-1-benzylpiperidine-3-carboxylate?
The IUPAC name of methyl (3S)-3-(1,3-benzothiazol-2-ylmethylamino)-1-benzylpiperidine-3-carboxylate (CID 97253466) is methyl (3S)-3-(1,3-benzothiazol-2-ylmethylamino)-1-benzylpiperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-3-(1,3-benzothiazol-2-ylmethylamino)-1-benzylpiperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-3-(1,3-benzothiazol-2-ylmethylamino)-1-benzylpiperidine-3-carboxylate is COC(=O)[C@]1(NCc2nc3ccccc3s2)CCCN(Cc2ccccc2)C1.
What is the InChIKey of methyl (3S)-3-(1,3-benzothiazol-2-ylmethylamino)-1-benzylpiperidine-3-carboxylate?
The InChIKey is ATASUDSGLCGHQS-QFIPXVFZSA-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/t22-/m0/s1.
What are the key properties of methyl (3S)-3-(1,3-benzothiazol-2-ylmethylamino)-1-benzylpiperidine-3-carboxylate?
methyl (3S)-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 (3S)-3-(1,3-benzothiazol-2-ylmethylamino)-1-benzylpiperidine-3-carboxylate is sourced from PubChem (CID 97253466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).