N-[(1S)-1-[4-(4-methyl-5H-1,2,5-oxathiazol-3-yl)phenyl]ethyl]formamide

C12H14N2O2S — CID 166128038

IUPACN-[(1S)-1-[4-(4-methyl-5H-1,2,5-oxathiazol-3-yl)phenyl]ethyl]formamide
SMILESCC1=C(c2ccc([C@H](C)NC=O)cc2)SON1
InChIInChI=1S/C12H14N2O2S/c1-8(13-7-15)10-3-5-11(6-4-10)12-9(2)14-16-17-12/h3-8,14H,1-2H3,(H,13,15)/t8-/m0/s1
InChIKeyVRHHTCLIBLJFFN-QMMMGPOBSA-N
MW250.32 g/mol
LogP2.37
Rot. Bonds4

About N-[(1S)-1-[4-(4-methyl-5H-1,2,5-oxathiazol-3-yl)phenyl]ethyl]formamide

N-[(1S)-1-[4-(4-methyl-5H-1,2,5-oxathiazol-3-yl)phenyl]ethyl]formamide (PubChem CID 166128038) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is N-[(1S)-1-[4-(4-methyl-5H-1,2,5-oxathiazol-3-yl)phenyl]ethyl]formamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-(4-methyl-5H-1,2,5-oxathiazol-3-yl)phenyl]ethyl]formamide
PubChem CID166128038
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC NameN-[(1S)-1-[4-(4-methyl-5H-1,2,5-oxathiazol-3-yl)phenyl]ethyl]formamide
SMILESCC1=C(c2ccc([C@H](C)NC=O)cc2)SON1
InChIInChI=1S/C12H14N2O2S/c1-8(13-7-15)10-3-5-11(6-4-10)12-9(2)14-16-17-12/h3-8,14H,1-2H3,(H,13,15)/t8-/m0/s1
InChIKeyVRHHTCLIBLJFFN-QMMMGPOBSA-N
XLogP2.37
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(4-methyl-5H-1,2,5-oxathiazol-3-yl)phenyl]ethyl]formamide?
The IUPAC name of N-[(1S)-1-[4-(4-methyl-5H-1,2,5-oxathiazol-3-yl)phenyl]ethyl]formamide (CID 166128038) is N-[(1S)-1-[4-(4-methyl-5H-1,2,5-oxathiazol-3-yl)phenyl]ethyl]formamide.
What is the SMILES notation for N-[(1S)-1-[4-(4-methyl-5H-1,2,5-oxathiazol-3-yl)phenyl]ethyl]formamide?
The canonical SMILES for N-[(1S)-1-[4-(4-methyl-5H-1,2,5-oxathiazol-3-yl)phenyl]ethyl]formamide is CC1=C(c2ccc([C@H](C)NC=O)cc2)SON1.
What is the InChIKey of N-[(1S)-1-[4-(4-methyl-5H-1,2,5-oxathiazol-3-yl)phenyl]ethyl]formamide?
The InChIKey is VRHHTCLIBLJFFN-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-8(13-7-15)10-3-5-11(6-4-10)12-9(2)14-16-17-12/h3-8,14H,1-2H3,(H,13,15)/t8-/m0/s1.
What are the key properties of N-[(1S)-1-[4-(4-methyl-5H-1,2,5-oxathiazol-3-yl)phenyl]ethyl]formamide?
N-[(1S)-1-[4-(4-methyl-5H-1,2,5-oxathiazol-3-yl)phenyl]ethyl]formamide has a molecular weight of 250.32 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-(4-methyl-5H-1,2,5-oxathiazol-3-yl)phenyl]ethyl]formamide is sourced from PubChem (CID 166128038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).