(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethanamine

C24H21N5O — CID 164915653

IUPAC(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethanamine
SMILESCn1cc(-c2cccc(C[C@H](N)c3ccccc3-c3noc4ccccc34)n2)cn1
InChIInChI=1S/C24H21N5O/c1-29-15-16(14-26-29)22-11-6-7-17(27-22)13-21(25)18-8-2-3-9-19(18)24-20-10-4-5-12-23(20)30-28-24/h2-12,14-15,21H,13,25H2,1H3/t21-/m0/s1
InChIKeyCYDXODNZSHBNQG-NRFANRHFSA-N
MW395.47 g/mol
LogP4.53
Rot. Bonds5

About (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethanamine

(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethanamine (PubChem CID 164915653) has the molecular formula C24H21N5O and a molecular weight of 395.47 g/mol. Its IUPAC name is (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethanamine
PubChem CID164915653
Molecular FormulaC24H21N5O
Molecular Weight395.47 g/mol
Exact Mass395.17
IUPAC Name(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethanamine
SMILESCn1cc(-c2cccc(C[C@H](N)c3ccccc3-c3noc4ccccc34)n2)cn1
InChIInChI=1S/C24H21N5O/c1-29-15-16(14-26-29)22-11-6-7-17(27-22)13-21(25)18-8-2-3-9-19(18)24-20-10-4-5-12-23(20)30-28-24/h2-12,14-15,21H,13,25H2,1H3/t21-/m0/s1
InChIKeyCYDXODNZSHBNQG-NRFANRHFSA-N
XLogP4.53
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethanamine?
The IUPAC name of (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethanamine (CID 164915653) is (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethanamine.
What is the SMILES notation for (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethanamine?
The canonical SMILES for (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethanamine is Cn1cc(-c2cccc(C[C@H](N)c3ccccc3-c3noc4ccccc34)n2)cn1.
What is the InChIKey of (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethanamine?
The InChIKey is CYDXODNZSHBNQG-NRFANRHFSA-N. The full InChI is InChI=1S/C24H21N5O/c1-29-15-16(14-26-29)22-11-6-7-17(27-22)13-21(25)18-8-2-3-9-19(18)24-20-10-4-5-12-23(20)30-28-24/h2-12,14-15,21H,13,25H2,1H3/t21-/m0/s1.
What are the key properties of (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethanamine?
(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethanamine has a molecular weight of 395.47 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 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-(1-methylpyrazol-4-yl)-2-pyridinyl]ethanamine is sourced from PubChem (CID 164915653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).