N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine

C21H25N3O4S — CID 57328464

IUPACN-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine
SMILESCCS(=O)(=O)c1ccc2oc(Nc3ccc(N4C[C@@H](C)O[C@@H](C)C4)cc3)nc2c1
InChIInChI=1S/C21H25N3O4S/c1-4-29(25,26)18-9-10-20-19(11-18)23-21(28-20)22-16-5-7-17(8-6-16)24-12-14(2)27-15(3)13-24/h5-11,14-15H,4,12-13H2,1-3H3,(H,22,23)/t14-,15+
InChIKeyNOLDAOWZNAVPJE-GASCZTMLSA-N
MW415.52 g/mol
LogP3.98
Rot. Bonds5

About N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine

N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine (PubChem CID 57328464) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine
PubChem CID57328464
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameN-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine
SMILESCCS(=O)(=O)c1ccc2oc(Nc3ccc(N4C[C@@H](C)O[C@@H](C)C4)cc3)nc2c1
InChIInChI=1S/C21H25N3O4S/c1-4-29(25,26)18-9-10-20-19(11-18)23-21(28-20)22-16-5-7-17(8-6-16)24-12-14(2)27-15(3)13-24/h5-11,14-15H,4,12-13H2,1-3H3,(H,22,23)/t14-,15+
InChIKeyNOLDAOWZNAVPJE-GASCZTMLSA-N
XLogP3.98
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine?
The IUPAC name of N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine (CID 57328464) is N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine is CCS(=O)(=O)c1ccc2oc(Nc3ccc(N4C[C@@H](C)O[C@@H](C)C4)cc3)nc2c1.
What is the InChIKey of N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine?
The InChIKey is NOLDAOWZNAVPJE-GASCZTMLSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-4-29(25,26)18-9-10-20-19(11-18)23-21(28-20)22-16-5-7-17(8-6-16)24-12-14(2)27-15(3)13-24/h5-11,14-15H,4,12-13H2,1-3H3,(H,22,23)/t14-,15+.
What are the key properties of N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine?
N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine has a molecular weight of 415.52 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine is sourced from PubChem (CID 57328464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).