[1-[6-[(1S)-1-acetamidoethyl]-1,3-benzoxazol-2-yl]azetidin-3-yl] methanesulfonate

C15H19N3O5S — CID 125463969

IUPAC[1-[6-[(1S)-1-acetamidoethyl]-1,3-benzoxazol-2-yl]azetidin-3-yl] methanesulfonate
SMILESCC(=O)N[C@@H](C)c1ccc2nc(N3CC(OS(C)(=O)=O)C3)oc2c1
InChIInChI=1S/C15H19N3O5S/c1-9(16-10(2)19)11-4-5-13-14(6-11)22-15(17-13)18-7-12(8-18)23-24(3,20)21/h4-6,9,12H,7-8H2,1-3H3,(H,16,19)/t9-/m0/s1
InChIKeyRQTNERNOANSHNM-VIFPVBQESA-N
MW353.40 g/mol
LogP1.19
Rot. Bonds5

About [1-[6-[(1S)-1-acetamidoethyl]-1,3-benzoxazol-2-yl]azetidin-3-yl] methanesulfonate

[1-[6-[(1S)-1-acetamidoethyl]-1,3-benzoxazol-2-yl]azetidin-3-yl] methanesulfonate (PubChem CID 125463969) has the molecular formula C15H19N3O5S and a molecular weight of 353.40 g/mol. Its IUPAC name is [1-[6-[(1S)-1-acetamidoethyl]-1,3-benzoxazol-2-yl]azetidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[1-[6-[(1S)-1-acetamidoethyl]-1,3-benzoxazol-2-yl]azetidin-3-yl] methanesulfonate
PubChem CID125463969
Molecular FormulaC15H19N3O5S
Molecular Weight353.40 g/mol
Exact Mass353.10
IUPAC Name[1-[6-[(1S)-1-acetamidoethyl]-1,3-benzoxazol-2-yl]azetidin-3-yl] methanesulfonate
SMILESCC(=O)N[C@@H](C)c1ccc2nc(N3CC(OS(C)(=O)=O)C3)oc2c1
InChIInChI=1S/C15H19N3O5S/c1-9(16-10(2)19)11-4-5-13-14(6-11)22-15(17-13)18-7-12(8-18)23-24(3,20)21/h4-6,9,12H,7-8H2,1-3H3,(H,16,19)/t9-/m0/s1
InChIKeyRQTNERNOANSHNM-VIFPVBQESA-N
XLogP1.19
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-[6-[(1S)-1-acetamidoethyl]-1,3-benzoxazol-2-yl]azetidin-3-yl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[2-[3-(3-butoxyphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide
CID 130472776
N-[1-[2-[3-[3-(cyclopropylmethoxy)phenoxy]azetidin-1-yl]-1,3-benzoxazol-5-yl]ethyl]acetamide
CID 130472744
N-[1-(2-methylsulfanyl-1,3-benzoxazol-6-yl)ethyl]acetamide
CID 130472766
N-[(2S)-1-[1-[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]piperidin-4-yl]oxypropan-2-yl]acetamide
CID 58484027
N-[(2S)-1-[1-[6-(cyclobutylmethoxy)-1,3-benzoxazol-2-yl]piperidin-4-yl]oxypropan-2-yl]acetamide
CID 58483998
N-[1-[4-[1-(6-chloroquinolin-2-yl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123774969
N-[1-[2-[5-(3-hydroxyphenoxy)-2-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]acetamide
CID 130472684
N-[1-[2-[4-[3-(cyclopropylmethoxy)phenoxy]-2-ethylphenyl]-1,3-benzoxazol-6-yl]ethyl]acetamide
CID 130472709
N-[(1S)-1-[4-[(3R)-1-(3,5-difluoro-6-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668973
1-(1,3-benzoxazol-2-yl)-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]piperidine-4-carboxamide
CID 17415594
N-[1-[2-[5-[3-(2-methoxyethoxy)phenoxy]-2-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]acetamide
CID 130472858
N-[1-[2-[3-bromo-4-[3-(cyclopropylmethoxy)phenoxy]phenyl]-1,3-benzoxazol-6-yl]ethyl]acetamide
CID 130472842

Frequently Asked Questions

What is the IUPAC name of [1-[6-[(1S)-1-acetamidoethyl]-1,3-benzoxazol-2-yl]azetidin-3-yl] methanesulfonate?
The IUPAC name of [1-[6-[(1S)-1-acetamidoethyl]-1,3-benzoxazol-2-yl]azetidin-3-yl] methanesulfonate (CID 125463969) is [1-[6-[(1S)-1-acetamidoethyl]-1,3-benzoxazol-2-yl]azetidin-3-yl] methanesulfonate.
What is the SMILES notation for [1-[6-[(1S)-1-acetamidoethyl]-1,3-benzoxazol-2-yl]azetidin-3-yl] methanesulfonate?
The canonical SMILES for [1-[6-[(1S)-1-acetamidoethyl]-1,3-benzoxazol-2-yl]azetidin-3-yl] methanesulfonate is CC(=O)N[C@@H](C)c1ccc2nc(N3CC(OS(C)(=O)=O)C3)oc2c1.
What is the InChIKey of [1-[6-[(1S)-1-acetamidoethyl]-1,3-benzoxazol-2-yl]azetidin-3-yl] methanesulfonate?
The InChIKey is RQTNERNOANSHNM-VIFPVBQESA-N. The full InChI is InChI=1S/C15H19N3O5S/c1-9(16-10(2)19)11-4-5-13-14(6-11)22-15(17-13)18-7-12(8-18)23-24(3,20)21/h4-6,9,12H,7-8H2,1-3H3,(H,16,19)/t9-/m0/s1.
What are the key properties of [1-[6-[(1S)-1-acetamidoethyl]-1,3-benzoxazol-2-yl]azetidin-3-yl] methanesulfonate?
[1-[6-[(1S)-1-acetamidoethyl]-1,3-benzoxazol-2-yl]azetidin-3-yl] methanesulfonate has a molecular weight of 353.40 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[(1S)-1-acetamidoethyl]-1,3-benzoxazol-2-yl]azetidin-3-yl] methanesulfonate is sourced from PubChem (CID 125463969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).