1,3-benzothiazol-2-ylmethyl 3-piperidin-1-ylsulfonylbenzoate

C20H20N2O4S2 — CID 2361437

IUPAC1,3-benzothiazol-2-ylmethyl 3-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1nc2ccccc2s1)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C20H20N2O4S2/c23-20(26-14-19-21-17-9-2-3-10-18(17)27-19)15-7-6-8-16(13-15)28(24,25)22-11-4-1-5-12-22/h2-3,6-10,13H,1,4-5,11-12,14H2
InChIKeyDEUKCUUMLDCUDV-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.83
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl 3-piperidin-1-ylsulfonylbenzoate

1,3-benzothiazol-2-ylmethyl 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 2361437) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 3-piperidin-1-ylsulfonylbenzoate
PubChem CID2361437
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC Name1,3-benzothiazol-2-ylmethyl 3-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1nc2ccccc2s1)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C20H20N2O4S2/c23-20(26-14-19-21-17-9-2-3-10-18(17)27-19)15-7-6-8-16(13-15)28(24,25)22-11-4-1-5-12-22/h2-3,6-10,13H,1,4-5,11-12,14H2
InChIKeyDEUKCUUMLDCUDV-UHFFFAOYSA-N
XLogP3.83
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzothiazol-2-ylmethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2568292
1,3-benzoxazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 9398340
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-benzothiazol-2-ylamino)ethanone
CID 110829148
(3,4-dichlorophenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate
CID 4593615
(3-phenyl-1,2-oxazol-5-yl)methyl 3-piperidin-1-ylsulfonylbenzoate
CID 55476044
(2-ethyl-1,3-thiazol-4-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 18165731
1,3-benzothiazol-2-ylmethyl 3-phenoxybenzoate
CID 7700463
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-piperidin-1-ylsulfonylbenzoate
CID 2566100
2-phenylethyl 3-piperidin-1-ylsulfonylbenzoate
CID 55334950
(4-bromophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2715348
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 16644145
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(azepan-1-ylsulfonyl)benzoate
CID 55404353

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-piperidin-1-ylsulfonylbenzoate (CID 2361437) is 1,3-benzothiazol-2-ylmethyl 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 3-piperidin-1-ylsulfonylbenzoate is O=C(OCc1nc2ccccc2s1)c1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is DEUKCUUMLDCUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c23-20(26-14-19-21-17-9-2-3-10-18(17)27-19)15-7-6-8-16(13-15)28(24,25)22-11-4-1-5-12-22/h2-3,6-10,13H,1,4-5,11-12,14H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 3-piperidin-1-ylsulfonylbenzoate?
1,3-benzothiazol-2-ylmethyl 3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 416.52 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2361437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).