[1-[4-(azetidine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate

C11H15N3O4S2 — CID 87884737

IUPAC[1-[4-(azetidine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CN(c2nc(C(=O)N3CCC3)cs2)C1
InChIInChI=1S/C11H15N3O4S2/c1-20(16,17)18-8-5-14(6-8)11-12-9(7-19-11)10(15)13-3-2-4-13/h7-8H,2-6H2,1H3
InChIKeyLRMZMSDPRCJAKW-UHFFFAOYSA-N
MW317.39 g/mol
LogP0.15
Rot. Bonds4

About [1-[4-(azetidine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate

[1-[4-(azetidine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate (PubChem CID 87884737) has the molecular formula C11H15N3O4S2 and a molecular weight of 317.39 g/mol. Its IUPAC name is [1-[4-(azetidine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[1-[4-(azetidine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate
PubChem CID87884737
Molecular FormulaC11H15N3O4S2
Molecular Weight317.39 g/mol
Exact Mass317.05
IUPAC Name[1-[4-(azetidine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CN(c2nc(C(=O)N3CCC3)cs2)C1
InChIInChI=1S/C11H15N3O4S2/c1-20(16,17)18-8-5-14(6-8)11-12-9(7-19-11)10(15)13-3-2-4-13/h7-8H,2-6H2,1H3
InChIKeyLRMZMSDPRCJAKW-UHFFFAOYSA-N
XLogP0.15
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[1-(4-carbamoyl-1,3-thiazol-2-yl)pyrrolidin-3-yl] methanesulfonate
CID 22242894
[2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-1,3-thiazol-4-yl]-piperidin-1-ylmethanone
CID 22243029
[1-[4-[[(4S,5S)-3-dimethylsilyloxy-2,2,5-trimethylheptan-4-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate
CID 173183404
(4-nitrophenyl)methyl 2-[[2-(3-methylsulfonyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]acetate
CID 22243033
[1-[4-[methyl-[2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate
CID 22242994
[1-[4-[(4-nitrophenyl)methoxycarbonyl-piperidin-4-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate
CID 90711972
(4R,5S,6S)-3-[1-[4-(azetidine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58595164
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 53161058
(2-amino-1,3-thiazol-4-yl)-(3-methoxypiperidin-1-yl)methanone
CID 102957562
(2R)-2-methyl-4-[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(4-trimethylsilylphenyl)piperazine-1-carboxamide
CID 68755272
(2-amino-1,3-thiazol-4-yl)-(azepan-1-yl)methanone
CID 62793149
[2-(methylamino)-1,3-thiazol-4-yl]-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone
CID 77097002

Frequently Asked Questions

What is the IUPAC name of [1-[4-(azetidine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate?
The IUPAC name of [1-[4-(azetidine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate (CID 87884737) is [1-[4-(azetidine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate.
What is the SMILES notation for [1-[4-(azetidine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate?
The canonical SMILES for [1-[4-(azetidine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate is CS(=O)(=O)OC1CN(c2nc(C(=O)N3CCC3)cs2)C1.
What is the InChIKey of [1-[4-(azetidine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate?
The InChIKey is LRMZMSDPRCJAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S2/c1-20(16,17)18-8-5-14(6-8)11-12-9(7-19-11)10(15)13-3-2-4-13/h7-8H,2-6H2,1H3.
What are the key properties of [1-[4-(azetidine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate?
[1-[4-(azetidine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate has a molecular weight of 317.39 g/mol, XLogP of 0.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(azetidine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate is sourced from PubChem (CID 87884737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).