[1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone

C16H19N3O4S2 — CID 163354836

IUPAC[1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone
SMILESCS(=O)(=O)c1cccc2sc(N3CC(C(=O)N4CCOCC4)C3)nc12
InChIInChI=1S/C16H19N3O4S2/c1-25(21,22)13-4-2-3-12-14(13)17-16(24-12)19-9-11(10-19)15(20)18-5-7-23-8-6-18/h2-4,11H,5-10H2,1H3
InChIKeyXIKSRKJVXKIFQU-UHFFFAOYSA-N
MW381.48 g/mol
LogP0.99
Rot. Bonds3

About [1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone

[1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone (PubChem CID 163354836) has the molecular formula C16H19N3O4S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is [1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone
PubChem CID163354836
Molecular FormulaC16H19N3O4S2
Molecular Weight381.48 g/mol
Exact Mass381.08
IUPAC Name[1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone
SMILESCS(=O)(=O)c1cccc2sc(N3CC(C(=O)N4CCOCC4)C3)nc12
InChIInChI=1S/C16H19N3O4S2/c1-25(21,22)13-4-2-3-12-14(13)17-16(24-12)19-9-11(10-19)15(20)18-5-7-23-8-6-18/h2-4,11H,5-10H2,1H3
InChIKeyXIKSRKJVXKIFQU-UHFFFAOYSA-N
XLogP0.99
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone
CID 163354169
(4,4-difluoropiperidin-1-yl)-[1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone
CID 163358025
[1-(benzenesulfonyl)piperidin-3-yl]-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16829054
N-tert-butyl-1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 165435183
1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidin-3-ol
CID 154883454
[1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-morpholin-4-ylmethanone
CID 165435628
[1-(4-ethoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 165435619
S-[2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl] ethanethioate
CID 16949265
(3-methyl-1,2-oxazol-5-yl)-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16879946
4-methylsulfanyl-2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941483
1-[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]piperidine-4-carboxamide
CID 90604387
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl]-(3-methylpiperidin-1-yl)methanone
CID 121127853

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone (CID 163354836) is [1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone is CS(=O)(=O)c1cccc2sc(N3CC(C(=O)N4CCOCC4)C3)nc12.
What is the InChIKey of [1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone?
The InChIKey is XIKSRKJVXKIFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S2/c1-25(21,22)13-4-2-3-12-14(13)17-16(24-12)19-9-11(10-19)15(20)18-5-7-23-8-6-18/h2-4,11H,5-10H2,1H3.
What are the key properties of [1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone?
[1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone has a molecular weight of 381.48 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 163354836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).