[[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(methylcarbamoyl)-2-pyridinyl]ethyl]amino]-tert-butyl-oxidosulfanium

C26H28N4O3S — CID 174160797

IUPAC[[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(methylcarbamoyl)-2-pyridinyl]ethyl]amino]-tert-butyl-oxidosulfanium
SMILESCNC(=O)c1cccc(C[C@H](N[S+]([O-])C(C)(C)C)c2ccccc2-c2noc3ccccc23)n1
InChIInChI=1S/C26H28N4O3S/c1-26(2,3)34(32)30-22(16-17-10-9-14-21(28-17)25(31)27-4)18-11-5-6-12-19(18)24-20-13-7-8-15-23(20)33-29-24/h5-15,22,30H,16H2,1-4H3,(H,27,31)/t22-,34?/m0/s1
InChIKeyUGLCDCWUXOFJTA-DAXAVGQISA-N
MW476.60 g/mol
LogP4.59
Rot. Bonds7

About [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(methylcarbamoyl)-2-pyridinyl]ethyl]amino]-tert-butyl-oxidosulfanium

[[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(methylcarbamoyl)-2-pyridinyl]ethyl]amino]-tert-butyl-oxidosulfanium (PubChem CID 174160797) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(methylcarbamoyl)-2-pyridinyl]ethyl]amino]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(methylcarbamoyl)-2-pyridinyl]ethyl]amino]-tert-butyl-oxidosulfanium
PubChem CID174160797
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name[[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(methylcarbamoyl)-2-pyridinyl]ethyl]amino]-tert-butyl-oxidosulfanium
SMILESCNC(=O)c1cccc(C[C@H](N[S+]([O-])C(C)(C)C)c2ccccc2-c2noc3ccccc23)n1
InChIInChI=1S/C26H28N4O3S/c1-26(2,3)34(32)30-22(16-17-10-9-14-21(28-17)25(31)27-4)18-11-5-6-12-19(18)24-20-13-7-8-15-23(20)33-29-24/h5-15,22,30H,16H2,1-4H3,(H,27,31)/t22-,34?/m0/s1
InChIKeyUGLCDCWUXOFJTA-DAXAVGQISA-N
XLogP4.59
TPSA103.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

[[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-carboxy-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium
CID 174205024
tert-butyl-[[1-[2-(6-cyano-1,2-benzoxazol-3-yl)phenyl]-2-(6-cyano-2-pyridinyl)ethyl]amino]-oxidosulfanium
CID 174200459
[[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-methyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium
CID 174160784
[[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium
CID 174201415
tert-butyl N-[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(dimethylcarbamoyl)-2-pyridinyl]ethyl]carbamate
CID 164915461
[[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-2-pyridinyl)ethyl]amino]-oxido-propan-2-ylsulfanium
CID 174160765
[[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-bromo-3-methyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium
CID 174201766
[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-methoxy-2-pyridinyl)ethyl]carbamic acid
CID 174200276
1-[6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-2-pyridinyl]-3-methylurea
CID 164915348
[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-cyano-2-pyridinyl)ethyl]carbamic acid
CID 174204337
3-[6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-2-pyridinyl]-N,N-dimethylpropanamide
CID 164915494
tert-butyl-[[1-[2-(6-methyl-1,2-benzoxazol-3-yl)phenyl]-2-(3-methyl-6-methylsulfonyl-2-pyridinyl)ethyl]amino]-oxidosulfanium
CID 174200152

Frequently Asked Questions

What is the IUPAC name of [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(methylcarbamoyl)-2-pyridinyl]ethyl]amino]-tert-butyl-oxidosulfanium?
The IUPAC name of [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(methylcarbamoyl)-2-pyridinyl]ethyl]amino]-tert-butyl-oxidosulfanium (CID 174160797) is [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(methylcarbamoyl)-2-pyridinyl]ethyl]amino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(methylcarbamoyl)-2-pyridinyl]ethyl]amino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(methylcarbamoyl)-2-pyridinyl]ethyl]amino]-tert-butyl-oxidosulfanium is CNC(=O)c1cccc(C[C@H](N[S+]([O-])C(C)(C)C)c2ccccc2-c2noc3ccccc23)n1.
What is the InChIKey of [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(methylcarbamoyl)-2-pyridinyl]ethyl]amino]-tert-butyl-oxidosulfanium?
The InChIKey is UGLCDCWUXOFJTA-DAXAVGQISA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-26(2,3)34(32)30-22(16-17-10-9-14-21(28-17)25(31)27-4)18-11-5-6-12-19(18)24-20-13-7-8-15-23(20)33-29-24/h5-15,22,30H,16H2,1-4H3,(H,27,31)/t22-,34?/m0/s1.
What are the key properties of [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(methylcarbamoyl)-2-pyridinyl]ethyl]amino]-tert-butyl-oxidosulfanium?
[[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(methylcarbamoyl)-2-pyridinyl]ethyl]amino]-tert-butyl-oxidosulfanium has a molecular weight of 476.60 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(methylcarbamoyl)-2-pyridinyl]ethyl]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 174160797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).