methyl 6-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]amino]hexanoate

C20H27N3O2S2 — CID 8563060

IUPACmethyl 6-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)N1CCCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C20H27N3O2S2/c1-25-18(24)12-3-2-7-13-21-20(26)23-14-8-6-10-16(23)19-22-15-9-4-5-11-17(15)27-19/h4-5,9,11,16H,2-3,6-8,10,12-14H2,1H3,(H,21,26)/t16-/m1/s1
InChIKeyFQICBRVUMRCJGH-MRXNPFEDSA-N
MW405.59 g/mol
LogP4.43
Rot. Bonds7

About methyl 6-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]amino]hexanoate

methyl 6-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]amino]hexanoate (PubChem CID 8563060) has the molecular formula C20H27N3O2S2 and a molecular weight of 405.59 g/mol. Its IUPAC name is methyl 6-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]amino]hexanoate
PubChem CID8563060
Molecular FormulaC20H27N3O2S2
Molecular Weight405.59 g/mol
Exact Mass405.15
IUPAC Namemethyl 6-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)N1CCCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C20H27N3O2S2/c1-25-18(24)12-3-2-7-13-21-20(26)23-14-8-6-10-16(23)19-22-15-9-4-5-11-17(15)27-19/h4-5,9,11,16H,2-3,6-8,10,12-14H2,1H3,(H,21,26)/t16-/m1/s1
InChIKeyFQICBRVUMRCJGH-MRXNPFEDSA-N
XLogP4.43
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(1,3-benzothiazol-2-yl)-N-(4-methoxybutyl)piperidine-1-carboxamide
CID 94172156
(2R)-2-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carbothioamide
CID 8563031
(2R)-2-(1,3-benzothiazol-2-yl)-N-benzylpyrrolidine-1-carbothioamide
CID 8770961
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
CID 119829476
(2S)-2-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carbothioamide
CID 94744822
2-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpiperidine-1-carboxamide
CID 87000038
(2S)-2-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)pyrrolidine-1-carbothioamide
CID 8681588
1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone
CID 31791685
N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide
CID 51143327
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
butyl (2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate
CID 95724560
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]amino]hexanoate?
The IUPAC name of methyl 6-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]amino]hexanoate (CID 8563060) is methyl 6-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]amino]hexanoate is COC(=O)CCCCCNC(=S)N1CCCC[C@@H]1c1nc2ccccc2s1.
What is the InChIKey of methyl 6-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]amino]hexanoate?
The InChIKey is FQICBRVUMRCJGH-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H27N3O2S2/c1-25-18(24)12-3-2-7-13-21-20(26)23-14-8-6-10-16(23)19-22-15-9-4-5-11-17(15)27-19/h4-5,9,11,16H,2-3,6-8,10,12-14H2,1H3,(H,21,26)/t16-/m1/s1.
What are the key properties of methyl 6-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]amino]hexanoate?
methyl 6-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]amino]hexanoate has a molecular weight of 405.59 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]amino]hexanoate is sourced from PubChem (CID 8563060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).