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

C20H24N4O4S — CID 57399997

IUPACN-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine
SMILESCCS(=O)(=O)c1ccc2oc(Nc3ccc(N4C[C@@H](C)O[C@@H](C)C4)nc3)nc2c1
InChIInChI=1S/C20H24N4O4S/c1-4-29(25,26)16-6-7-18-17(9-16)23-20(28-18)22-15-5-8-19(21-10-15)24-11-13(2)27-14(3)12-24/h5-10,13-14H,4,11-12H2,1-3H3,(H,22,23)/t13-,14+
InChIKeyFGWDZIOQOUXYCJ-OKILXGFUSA-N
MW416.50 g/mol
LogP3.37
Rot. Bonds5

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

N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine (PubChem CID 57399997) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine
PubChem CID57399997
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC NameN-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine
SMILESCCS(=O)(=O)c1ccc2oc(Nc3ccc(N4C[C@@H](C)O[C@@H](C)C4)nc3)nc2c1
InChIInChI=1S/C20H24N4O4S/c1-4-29(25,26)16-6-7-18-17(9-16)23-20(28-18)22-15-5-8-19(21-10-15)24-11-13(2)27-14(3)12-24/h5-10,13-14H,4,11-12H2,1-3H3,(H,22,23)/t13-,14+
InChIKeyFGWDZIOQOUXYCJ-OKILXGFUSA-N
XLogP3.37
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine?
The IUPAC name of N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine (CID 57399997) is N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine is CCS(=O)(=O)c1ccc2oc(Nc3ccc(N4C[C@@H](C)O[C@@H](C)C4)nc3)nc2c1.
What is the InChIKey of N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine?
The InChIKey is FGWDZIOQOUXYCJ-OKILXGFUSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-4-29(25,26)16-6-7-18-17(9-16)23-20(28-18)22-15-5-8-19(21-10-15)24-11-13(2)27-14(3)12-24/h5-10,13-14H,4,11-12H2,1-3H3,(H,22,23)/t13-,14+.
What are the key properties of N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine?
N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine has a molecular weight of 416.50 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine is sourced from PubChem (CID 57399997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).