methyl 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate

C20H24FN3O3S — CID 90610143

IUPACmethyl 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C2CCCN(c3nc4ccc(F)cc4s3)C2)CC1
InChIInChI=1S/C20H24FN3O3S/c1-27-19(26)13-6-9-23(10-7-13)18(25)14-3-2-8-24(12-14)20-22-16-5-4-15(21)11-17(16)28-20/h4-5,11,13-14H,2-3,6-10,12H2,1H3
InChIKeyNVXKFFVCTRPXQO-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.06
Rot. Bonds3

About methyl 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate

methyl 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate (PubChem CID 90610143) has the molecular formula C20H24FN3O3S and a molecular weight of 405.50 g/mol. Its IUPAC name is methyl 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
PubChem CID90610143
Molecular FormulaC20H24FN3O3S
Molecular Weight405.50 g/mol
Exact Mass405.15
IUPAC Namemethyl 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C2CCCN(c3nc4ccc(F)cc4s3)C2)CC1
InChIInChI=1S/C20H24FN3O3S/c1-27-19(26)13-6-9-23(10-7-13)18(25)14-3-2-8-24(12-14)20-22-16-5-4-15(21)11-17(16)28-20/h4-5,11,13-14H,2-3,6-10,12H2,1H3
InChIKeyNVXKFFVCTRPXQO-UHFFFAOYSA-N
XLogP3.06
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 90611653
(4-benzylpiperazin-1-yl)-[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone
CID 90610151
[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 90610343
methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 113223222
ethyl 1-[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 90609936
[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 90611663
1-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide
CID 90610267
ethyl 4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 90611667
N-(3,4-difluorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 90610246
N-cyclopropyl-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
CID 166602759
(4-cyclohexylpiperazin-1-yl)-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone
CID 90611834
[4-(2-hydroxyphenyl)piperazin-1-yl]-[1-(6-methoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone
CID 90612052

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate (CID 90610143) is methyl 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)C2CCCN(c3nc4ccc(F)cc4s3)C2)CC1.
What is the InChIKey of methyl 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate?
The InChIKey is NVXKFFVCTRPXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3S/c1-27-19(26)13-6-9-23(10-7-13)18(25)14-3-2-8-24(12-14)20-22-16-5-4-15(21)11-17(16)28-20/h4-5,11,13-14H,2-3,6-10,12H2,1H3.
What are the key properties of methyl 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate?
methyl 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 90610143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).