2-(1,2-benzoxazol-3-yl)-N-[[(1S,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]acetamide

C16H20N2O3S — CID 95972417

IUPAC2-(1,2-benzoxazol-3-yl)-N-[[(1S,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]acetamide
SMILESCCS[C@@H]1CC[C@]1(O)CNC(=O)Cc1noc2ccccc12
InChIInChI=1S/C16H20N2O3S/c1-2-22-14-7-8-16(14,20)10-17-15(19)9-12-11-5-3-4-6-13(11)21-18-12/h3-6,14,20H,2,7-10H2,1H3,(H,17,19)/t14-,16+/m1/s1
InChIKeyZOZBWKLWFPGIBZ-ZBFHGGJFSA-N
MW320.41 g/mol
LogP2.13
Rot. Bonds6

About 2-(1,2-benzoxazol-3-yl)-N-[[(1S,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]acetamide

2-(1,2-benzoxazol-3-yl)-N-[[(1S,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]acetamide (PubChem CID 95972417) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-N-[[(1S,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]acetamide.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-N-[[(1S,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]acetamide
PubChem CID95972417
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name2-(1,2-benzoxazol-3-yl)-N-[[(1S,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]acetamide
SMILESCCS[C@@H]1CC[C@]1(O)CNC(=O)Cc1noc2ccccc12
InChIInChI=1S/C16H20N2O3S/c1-2-22-14-7-8-16(14,20)10-17-15(19)9-12-11-5-3-4-6-13(11)21-18-12/h3-6,14,20H,2,7-10H2,1H3,(H,17,19)/t14-,16+/m1/s1
InChIKeyZOZBWKLWFPGIBZ-ZBFHGGJFSA-N
XLogP2.13
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-N-[[(1S,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]acetamide?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-N-[[(1S,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]acetamide (CID 95972417) is 2-(1,2-benzoxazol-3-yl)-N-[[(1S,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]acetamide.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-N-[[(1S,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]acetamide?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-N-[[(1S,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]acetamide is CCS[C@@H]1CC[C@]1(O)CNC(=O)Cc1noc2ccccc12.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-N-[[(1S,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]acetamide?
The InChIKey is ZOZBWKLWFPGIBZ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-2-22-14-7-8-16(14,20)10-17-15(19)9-12-11-5-3-4-6-13(11)21-18-12/h3-6,14,20H,2,7-10H2,1H3,(H,17,19)/t14-,16+/m1/s1.
What are the key properties of 2-(1,2-benzoxazol-3-yl)-N-[[(1S,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]acetamide?
2-(1,2-benzoxazol-3-yl)-N-[[(1S,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]acetamide has a molecular weight of 320.41 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-N-[[(1S,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]acetamide is sourced from PubChem (CID 95972417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).