6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-N,N,5-trimethylpyridine-2-carboxamide

C28H32N4O3S — CID 164915516

IUPAC6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-N,N,5-trimethylpyridine-2-carboxamide
SMILESCc1ccc(C(=O)N(C)C)nc1C[C@H](N[S@@](=O)C(C)(C)C)c1ccccc1-c1noc2ccccc12
InChIInChI=1S/C28H32N4O3S/c1-18-15-16-22(27(33)32(5)6)29-23(18)17-24(31-36(34)28(2,3)4)19-11-7-8-12-20(19)26-21-13-9-10-14-25(21)35-30-26/h7-16,24,31H,17H2,1-6H3/t24-,36-/m0/s1
InChIKeyAGGLVBJTECTJAG-TVYQXRCNSA-N
MW504.66 g/mol
LogP5.24
Rot. Bonds7

About 6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-N,N,5-trimethylpyridine-2-carboxamide

6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-N,N,5-trimethylpyridine-2-carboxamide (PubChem CID 164915516) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is 6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-N,N,5-trimethylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-N,N,5-trimethylpyridine-2-carboxamide
PubChem CID164915516
Molecular FormulaC28H32N4O3S
Molecular Weight504.66 g/mol
Exact Mass504.22
IUPAC Name6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-N,N,5-trimethylpyridine-2-carboxamide
SMILESCc1ccc(C(=O)N(C)C)nc1C[C@H](N[S@@](=O)C(C)(C)C)c1ccccc1-c1noc2ccccc12
InChIInChI=1S/C28H32N4O3S/c1-18-15-16-22(27(33)32(5)6)29-23(18)17-24(31-36(34)28(2,3)4)19-11-7-8-12-20(19)26-21-13-9-10-14-25(21)35-30-26/h7-16,24,31H,17H2,1-6H3/t24-,36-/m0/s1
InChIKeyAGGLVBJTECTJAG-TVYQXRCNSA-N
XLogP5.24
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.66
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-N,N,5-trimethylpyridine-2-carboxamide?
The IUPAC name of 6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-N,N,5-trimethylpyridine-2-carboxamide (CID 164915516) is 6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-N,N,5-trimethylpyridine-2-carboxamide.
What is the SMILES notation for 6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-N,N,5-trimethylpyridine-2-carboxamide?
The canonical SMILES for 6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-N,N,5-trimethylpyridine-2-carboxamide is Cc1ccc(C(=O)N(C)C)nc1C[C@H](N[S@@](=O)C(C)(C)C)c1ccccc1-c1noc2ccccc12.
What is the InChIKey of 6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-N,N,5-trimethylpyridine-2-carboxamide?
The InChIKey is AGGLVBJTECTJAG-TVYQXRCNSA-N. The full InChI is InChI=1S/C28H32N4O3S/c1-18-15-16-22(27(33)32(5)6)29-23(18)17-24(31-36(34)28(2,3)4)19-11-7-8-12-20(19)26-21-13-9-10-14-25(21)35-30-26/h7-16,24,31H,17H2,1-6H3/t24-,36-/m0/s1.
What are the key properties of 6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-N,N,5-trimethylpyridine-2-carboxamide?
6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-N,N,5-trimethylpyridine-2-carboxamide has a molecular weight of 504.66 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-N,N,5-trimethylpyridine-2-carboxamide is sourced from PubChem (CID 164915516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).