[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-methoxy-2-pyridinyl)ethyl]carbamic acid

C22H19N3O4 — CID 174200276

IUPAC[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-methoxy-2-pyridinyl)ethyl]carbamic acid
SMILESCOc1cccc(CC(NC(=O)O)c2ccccc2-c2noc3ccccc23)n1
InChIInChI=1S/C22H19N3O4/c1-28-20-12-6-7-14(23-20)13-18(24-22(26)27)15-8-2-3-9-16(15)21-17-10-4-5-11-19(17)29-25-21/h2-12,18,24H,13H2,1H3,(H,26,27)
InChIKeyXJIPYYXHPMHPSQ-UHFFFAOYSA-N
MW389.41 g/mol
LogP4.45
Rot. Bonds6

About [1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-methoxy-2-pyridinyl)ethyl]carbamic acid

[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-methoxy-2-pyridinyl)ethyl]carbamic acid (PubChem CID 174200276) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is [1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-methoxy-2-pyridinyl)ethyl]carbamic acid.

Molecular Properties

Compound Name[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-methoxy-2-pyridinyl)ethyl]carbamic acid
PubChem CID174200276
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-methoxy-2-pyridinyl)ethyl]carbamic acid
SMILESCOc1cccc(CC(NC(=O)O)c2ccccc2-c2noc3ccccc23)n1
InChIInChI=1S/C22H19N3O4/c1-28-20-12-6-7-14(23-20)13-18(24-22(26)27)15-8-2-3-9-16(15)21-17-10-4-5-11-19(17)29-25-21/h2-12,18,24H,13H2,1H3,(H,26,27)
InChIKeyXJIPYYXHPMHPSQ-UHFFFAOYSA-N
XLogP4.45
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-cyano-2-pyridinyl)ethyl]carbamic acid
CID 174204337
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-carboxy-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium
CID 174205024
[6-[2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-2-pyridinyl]carbamic acid
CID 174201473
[1-[2-(1,2-benzoxazol-3-yl)-4-bromophenyl]-2-pyridin-2-ylethyl]carbamic acid
CID 174200254
[1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid
CID 66848047
(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-[6-(hydroxymethyl)-1,2-benzoxazol-3-yl]phenyl]-2-pyridin-2-ylethyl]carbamic acid
CID 174160899
[[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(methylcarbamoyl)-2-pyridinyl]ethyl]amino]-tert-butyl-oxidosulfanium
CID 174160797
[1-[2-(7-bromo-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid
CID 66848246
[(1S)-1-[2-(6-formyl-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid
CID 174160802
1-[6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-2-pyridinyl]-3-methylurea
CID 164915348

Frequently Asked Questions

What is the IUPAC name of [1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-methoxy-2-pyridinyl)ethyl]carbamic acid?
The IUPAC name of [1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-methoxy-2-pyridinyl)ethyl]carbamic acid (CID 174200276) is [1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-methoxy-2-pyridinyl)ethyl]carbamic acid.
What is the SMILES notation for [1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-methoxy-2-pyridinyl)ethyl]carbamic acid?
The canonical SMILES for [1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-methoxy-2-pyridinyl)ethyl]carbamic acid is COc1cccc(CC(NC(=O)O)c2ccccc2-c2noc3ccccc23)n1.
What is the InChIKey of [1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-methoxy-2-pyridinyl)ethyl]carbamic acid?
The InChIKey is XJIPYYXHPMHPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-28-20-12-6-7-14(23-20)13-18(24-22(26)27)15-8-2-3-9-16(15)21-17-10-4-5-11-19(17)29-25-21/h2-12,18,24H,13H2,1H3,(H,26,27).
What are the key properties of [1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-methoxy-2-pyridinyl)ethyl]carbamic acid?
[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-methoxy-2-pyridinyl)ethyl]carbamic acid has a molecular weight of 389.41 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-methoxy-2-pyridinyl)ethyl]carbamic acid is sourced from PubChem (CID 174200276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).