N-cyclohexyl-5-(1-methylindazol-4-yl)-1,3-benzoxazol-2-amine

C21H22N4O — CID 45278542

IUPACN-cyclohexyl-5-(1-methylindazol-4-yl)-1,3-benzoxazol-2-amine
SMILESCn1ncc2c(-c3ccc4oc(NC5CCCCC5)nc4c3)cccc21
InChIInChI=1S/C21H22N4O/c1-25-19-9-5-8-16(17(19)13-22-25)14-10-11-20-18(12-14)24-21(26-20)23-15-6-3-2-4-7-15/h5,8-13,15H,2-4,6-7H2,1H3,(H,23,24)
InChIKeyWSWJJFXKNTYIPJ-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.13
Rot. Bonds3

About N-cyclohexyl-5-(1-methylindazol-4-yl)-1,3-benzoxazol-2-amine

N-cyclohexyl-5-(1-methylindazol-4-yl)-1,3-benzoxazol-2-amine (PubChem CID 45278542) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is N-cyclohexyl-5-(1-methylindazol-4-yl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-cyclohexyl-5-(1-methylindazol-4-yl)-1,3-benzoxazol-2-amine
PubChem CID45278542
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC NameN-cyclohexyl-5-(1-methylindazol-4-yl)-1,3-benzoxazol-2-amine
SMILESCn1ncc2c(-c3ccc4oc(NC5CCCCC5)nc4c3)cccc21
InChIInChI=1S/C21H22N4O/c1-25-19-9-5-8-16(17(19)13-22-25)14-10-11-20-18(12-14)24-21(26-20)23-15-6-3-2-4-7-15/h5,8-13,15H,2-4,6-7H2,1H3,(H,23,24)
InChIKeyWSWJJFXKNTYIPJ-UHFFFAOYSA-N
XLogP5.13
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-5-(1-methylindazol-4-yl)-1,3-benzoxazol-2-amine?
The IUPAC name of N-cyclohexyl-5-(1-methylindazol-4-yl)-1,3-benzoxazol-2-amine (CID 45278542) is N-cyclohexyl-5-(1-methylindazol-4-yl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-cyclohexyl-5-(1-methylindazol-4-yl)-1,3-benzoxazol-2-amine?
The canonical SMILES for N-cyclohexyl-5-(1-methylindazol-4-yl)-1,3-benzoxazol-2-amine is Cn1ncc2c(-c3ccc4oc(NC5CCCCC5)nc4c3)cccc21.
What is the InChIKey of N-cyclohexyl-5-(1-methylindazol-4-yl)-1,3-benzoxazol-2-amine?
The InChIKey is WSWJJFXKNTYIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-25-19-9-5-8-16(17(19)13-22-25)14-10-11-20-18(12-14)24-21(26-20)23-15-6-3-2-4-7-15/h5,8-13,15H,2-4,6-7H2,1H3,(H,23,24).
What are the key properties of N-cyclohexyl-5-(1-methylindazol-4-yl)-1,3-benzoxazol-2-amine?
N-cyclohexyl-5-(1-methylindazol-4-yl)-1,3-benzoxazol-2-amine has a molecular weight of 346.43 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-5-(1-methylindazol-4-yl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 45278542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).