3-[6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-2-pyridinyl]-N,N-dimethylpropanamide

C29H34N4O3S — CID 164915494

IUPAC3-[6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-2-pyridinyl]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCc1cccc(C[C@H](N[S@@](=O)C(C)(C)C)c2ccccc2-c2noc3ccccc23)n1
InChIInChI=1S/C29H34N4O3S/c1-29(2,3)37(35)32-25(19-21-12-10-11-20(30-21)17-18-27(34)33(4)5)22-13-6-7-14-23(22)28-24-15-8-9-16-26(24)36-31-28/h6-16,25,32H,17-19H2,1-5H3/t25-,37-/m0/s1
InChIKeyUBPJAEPIVXLHKQ-RSUXDYMJSA-N
MW518.68 g/mol
LogP5.25
Rot. Bonds9

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

3-[6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-2-pyridinyl]-N,N-dimethylpropanamide (PubChem CID 164915494) has the molecular formula C29H34N4O3S and a molecular weight of 518.68 g/mol. Its IUPAC name is 3-[6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-2-pyridinyl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-2-pyridinyl]-N,N-dimethylpropanamide
PubChem CID164915494
Molecular FormulaC29H34N4O3S
Molecular Weight518.68 g/mol
Exact Mass518.24
IUPAC Name3-[6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-2-pyridinyl]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCc1cccc(C[C@H](N[S@@](=O)C(C)(C)C)c2ccccc2-c2noc3ccccc23)n1
InChIInChI=1S/C29H34N4O3S/c1-29(2,3)37(35)32-25(19-21-12-10-11-20(30-21)17-18-27(34)33(4)5)22-13-6-7-14-23(22)28-24-15-8-9-16-26(24)36-31-28/h6-16,25,32H,17-19H2,1-5H3/t25-,37-/m0/s1
InChIKeyUBPJAEPIVXLHKQ-RSUXDYMJSA-N
XLogP5.25
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-2-pyridinyl]-N,N-dimethylpropanamide?
The IUPAC name of 3-[6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-2-pyridinyl]-N,N-dimethylpropanamide (CID 164915494) is 3-[6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-2-pyridinyl]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-2-pyridinyl]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-2-pyridinyl]-N,N-dimethylpropanamide is CN(C)C(=O)CCc1cccc(C[C@H](N[S@@](=O)C(C)(C)C)c2ccccc2-c2noc3ccccc23)n1.
What is the InChIKey of 3-[6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-2-pyridinyl]-N,N-dimethylpropanamide?
The InChIKey is UBPJAEPIVXLHKQ-RSUXDYMJSA-N. The full InChI is InChI=1S/C29H34N4O3S/c1-29(2,3)37(35)32-25(19-21-12-10-11-20(30-21)17-18-27(34)33(4)5)22-13-6-7-14-23(22)28-24-15-8-9-16-26(24)36-31-28/h6-16,25,32H,17-19H2,1-5H3/t25-,37-/m0/s1.
What are the key properties of 3-[6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-2-pyridinyl]-N,N-dimethylpropanamide?
3-[6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-2-pyridinyl]-N,N-dimethylpropanamide has a molecular weight of 518.68 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-2-pyridinyl]-N,N-dimethylpropanamide is sourced from PubChem (CID 164915494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).