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

C27H29FN4O3S — CID 164915586

IUPAC6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-5-fluoro-N,N-dimethylpyridine-2-carboxamide
SMILESCN(C)C(=O)c1ccc(F)c(C[C@H](N[S@@](=O)C(C)(C)C)c2ccccc2-c2noc3ccccc23)n1
InChIInChI=1S/C27H29FN4O3S/c1-27(2,3)36(34)31-22(16-23-20(28)14-15-21(29-23)26(33)32(4)5)17-10-6-7-11-18(17)25-19-12-8-9-13-24(19)35-30-25/h6-15,22,31H,16H2,1-5H3/t22-,36-/m0/s1
InChIKeyMBCHFYJLDGOIKG-YMLFONJDSA-N
MW508.62 g/mol
LogP5.07
Rot. Bonds7

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

6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-5-fluoro-N,N-dimethylpyridine-2-carboxamide (PubChem CID 164915586) has the molecular formula C27H29FN4O3S and a molecular weight of 508.62 g/mol. Its IUPAC name is 6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-5-fluoro-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-5-fluoro-N,N-dimethylpyridine-2-carboxamide
PubChem CID164915586
Molecular FormulaC27H29FN4O3S
Molecular Weight508.62 g/mol
Exact Mass508.19
IUPAC Name6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-5-fluoro-N,N-dimethylpyridine-2-carboxamide
SMILESCN(C)C(=O)c1ccc(F)c(C[C@H](N[S@@](=O)C(C)(C)C)c2ccccc2-c2noc3ccccc23)n1
InChIInChI=1S/C27H29FN4O3S/c1-27(2,3)36(34)31-22(16-23-20(28)14-15-21(29-23)26(33)32(4)5)17-10-6-7-11-18(17)25-19-12-8-9-13-24(19)35-30-25/h6-15,22,31H,16H2,1-5H3/t22-,36-/m0/s1
InChIKeyMBCHFYJLDGOIKG-YMLFONJDSA-N
XLogP5.07
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-N,N,5-trimethylpyridine-2-carboxamide
CID 164915516
(S)-N-[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
CID 164915465
ethyl 6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-5-fluoro-4-trimethylsilylpyridine-2-carboxylate
CID 164915716
3-[6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-2-pyridinyl]-N,N-dimethylpropanamide
CID 164915494
6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-N,N,5-trimethylpyridine-2-carboxamide
CID 164915718
tert-butyl N-[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(dimethylcarbamoyl)-2-pyridinyl]ethyl]carbamate
CID 164915461
[[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium
CID 174201415
[[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-carboxy-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium
CID 174205024
[[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(methylcarbamoyl)-2-pyridinyl]ethyl]amino]-tert-butyl-oxidosulfanium
CID 174160797
(S)-N-[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-2-pyridinyl)ethyl]propane-2-sulfinamide
CID 164915490
(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine
CID 164915501
[[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-methyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium
CID 174160784

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]-5-fluoro-N,N-dimethylpyridine-2-carboxamide?
The IUPAC name of 6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-5-fluoro-N,N-dimethylpyridine-2-carboxamide (CID 164915586) is 6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-5-fluoro-N,N-dimethylpyridine-2-carboxamide.
What is the SMILES notation for 6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-5-fluoro-N,N-dimethylpyridine-2-carboxamide?
The canonical SMILES for 6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-5-fluoro-N,N-dimethylpyridine-2-carboxamide is CN(C)C(=O)c1ccc(F)c(C[C@H](N[S@@](=O)C(C)(C)C)c2ccccc2-c2noc3ccccc23)n1.
What is the InChIKey of 6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-5-fluoro-N,N-dimethylpyridine-2-carboxamide?
The InChIKey is MBCHFYJLDGOIKG-YMLFONJDSA-N. The full InChI is InChI=1S/C27H29FN4O3S/c1-27(2,3)36(34)31-22(16-23-20(28)14-15-21(29-23)26(33)32(4)5)17-10-6-7-11-18(17)25-19-12-8-9-13-24(19)35-30-25/h6-15,22,31H,16H2,1-5H3/t22-,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]-5-fluoro-N,N-dimethylpyridine-2-carboxamide?
6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-5-fluoro-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 508.62 g/mol, XLogP of 5.07, 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]-5-fluoro-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 164915586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).