3-methyl-6-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one

C18H25N3O4S2 — CID 51587910

IUPAC3-methyl-6-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(S(=O)(=O)N3CCC[C@H](CN4CCOCC4)C3)ccc21
InChIInChI=1S/C18H25N3O4S2/c1-19-16-5-4-15(11-17(16)26-18(19)22)27(23,24)21-6-2-3-14(13-21)12-20-7-9-25-10-8-20/h4-5,11,14H,2-3,6-10,12-13H2,1H3/t14-/m1/s1
InChIKeyHQIAXVVSWFTXFS-CQSZACIVSA-N
MW411.55 g/mol
LogP1.33
Rot. Bonds4

About 3-methyl-6-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one

3-methyl-6-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one (PubChem CID 51587910) has the molecular formula C18H25N3O4S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 3-methyl-6-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-methyl-6-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one
PubChem CID51587910
Molecular FormulaC18H25N3O4S2
Molecular Weight411.55 g/mol
Exact Mass411.13
IUPAC Name3-methyl-6-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(S(=O)(=O)N3CCC[C@H](CN4CCOCC4)C3)ccc21
InChIInChI=1S/C18H25N3O4S2/c1-19-16-5-4-15(11-17(16)26-18(19)22)27(23,24)21-6-2-3-14(13-21)12-20-7-9-25-10-8-20/h4-5,11,14H,2-3,6-10,12-13H2,1H3/t14-/m1/s1
InChIKeyHQIAXVVSWFTXFS-CQSZACIVSA-N
XLogP1.33
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-ethyl-5-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid
CID 136581701
6-[3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 16677670
(3R)-1-(4-fluorophenyl)sulfonyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)piperidine-3-carboxamide
CID 100536740
1-(4-fluorophenyl)sulfonyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)piperidine-3-carboxamide
CID 133203747
3-methyl-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole-6-sulfonamide
CID 100719078
N-[3-(azepan-1-yl)propyl]-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53106175
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100719065
ethyl 4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperazine-1-carboxylate
CID 100717872
3-benzyl-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one
CID 100741913
N-(4-acetamidophenyl)-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53106163
3-methyl-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100721189
3-methyl-2-oxo-1,3-benzothiazole-6-sulfonic acid
CID 3149145

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one?
The IUPAC name of 3-methyl-6-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one (CID 51587910) is 3-methyl-6-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-methyl-6-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one?
The canonical SMILES for 3-methyl-6-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one is Cn1c(=O)sc2cc(S(=O)(=O)N3CCC[C@H](CN4CCOCC4)C3)ccc21.
What is the InChIKey of 3-methyl-6-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one?
The InChIKey is HQIAXVVSWFTXFS-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25N3O4S2/c1-19-16-5-4-15(11-17(16)26-18(19)22)27(23,24)21-6-2-3-14(13-21)12-20-7-9-25-10-8-20/h4-5,11,14H,2-3,6-10,12-13H2,1H3/t14-/m1/s1.
What are the key properties of 3-methyl-6-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one?
3-methyl-6-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one has a molecular weight of 411.55 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 51587910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).