8-(1,3-benzoxazol-5-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine

C23H19N9O — CID 166625946

IUPAC8-(1,3-benzoxazol-5-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine
SMILESCn1cc([C@H](Nc2cc(-c3ccc4ocnc4c3)c3nccnc3c2)c2cnnn2C)cn1
InChIInChI=1S/C23H19N9O/c1-31-12-15(10-28-31)22(20-11-27-30-32(20)2)29-16-8-17(23-19(9-16)24-5-6-25-23)14-3-4-21-18(7-14)26-13-33-21/h3-13,22,29H,1-2H3/t22-/m0/s1
InChIKeyPCKUPHLXKMMWRJ-QFIPXVFZSA-N
MW437.47 g/mol
LogP3.50
Rot. Bonds5

About 8-(1,3-benzoxazol-5-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine

8-(1,3-benzoxazol-5-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine (PubChem CID 166625946) has the molecular formula C23H19N9O and a molecular weight of 437.47 g/mol. Its IUPAC name is 8-(1,3-benzoxazol-5-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine.

Molecular Properties

Compound Name8-(1,3-benzoxazol-5-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine
PubChem CID166625946
Molecular FormulaC23H19N9O
Molecular Weight437.47 g/mol
Exact Mass437.17
IUPAC Name8-(1,3-benzoxazol-5-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine
SMILESCn1cc([C@H](Nc2cc(-c3ccc4ocnc4c3)c3nccnc3c2)c2cnnn2C)cn1
InChIInChI=1S/C23H19N9O/c1-31-12-15(10-28-31)22(20-11-27-30-32(20)2)29-16-8-17(23-19(9-16)24-5-6-25-23)14-3-4-21-18(7-14)26-13-33-21/h3-13,22,29H,1-2H3/t22-/m0/s1
InChIKeyPCKUPHLXKMMWRJ-QFIPXVFZSA-N
XLogP3.50
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzoxazol-5-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine?
The IUPAC name of 8-(1,3-benzoxazol-5-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine (CID 166625946) is 8-(1,3-benzoxazol-5-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine.
What is the SMILES notation for 8-(1,3-benzoxazol-5-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine?
The canonical SMILES for 8-(1,3-benzoxazol-5-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine is Cn1cc([C@H](Nc2cc(-c3ccc4ocnc4c3)c3nccnc3c2)c2cnnn2C)cn1.
What is the InChIKey of 8-(1,3-benzoxazol-5-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine?
The InChIKey is PCKUPHLXKMMWRJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H19N9O/c1-31-12-15(10-28-31)22(20-11-27-30-32(20)2)29-16-8-17(23-19(9-16)24-5-6-25-23)14-3-4-21-18(7-14)26-13-33-21/h3-13,22,29H,1-2H3/t22-/m0/s1.
What are the key properties of 8-(1,3-benzoxazol-5-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine?
8-(1,3-benzoxazol-5-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine has a molecular weight of 437.47 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzoxazol-5-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine is sourced from PubChem (CID 166625946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).