(2-butyl-1,3-benzoxazol-5-yl)-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone

C22H27N5O2 — CID 24790622

IUPAC(2-butyl-1,3-benzoxazol-5-yl)-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone
SMILESCCCCc1nc2cc(C(=O)N3CCN(c4nc(C)cnc4C)CC3)ccc2o1
InChIInChI=1S/C22H27N5O2/c1-4-5-6-20-25-18-13-17(7-8-19(18)29-20)22(28)27-11-9-26(10-12-27)21-16(3)23-14-15(2)24-21/h7-8,13-14H,4-6,9-12H2,1-3H3
InChIKeyUKJXBDZRKAHTHB-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.54
Rot. Bonds5

About (2-butyl-1,3-benzoxazol-5-yl)-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone

(2-butyl-1,3-benzoxazol-5-yl)-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone (PubChem CID 24790622) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is (2-butyl-1,3-benzoxazol-5-yl)-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-butyl-1,3-benzoxazol-5-yl)-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone
PubChem CID24790622
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name(2-butyl-1,3-benzoxazol-5-yl)-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone
SMILESCCCCc1nc2cc(C(=O)N3CCN(c4nc(C)cnc4C)CC3)ccc2o1
InChIInChI=1S/C22H27N5O2/c1-4-5-6-20-25-18-13-17(7-8-19(18)29-20)22(28)27-11-9-26(10-12-27)21-16(3)23-14-15(2)24-21/h7-8,13-14H,4-6,9-12H2,1-3H3
InChIKeyUKJXBDZRKAHTHB-UHFFFAOYSA-N
XLogP3.54
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-butyl-1,3-benzoxazol-5-yl)-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (2-butyl-1,3-benzoxazol-5-yl)-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone (CID 24790622) is (2-butyl-1,3-benzoxazol-5-yl)-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-butyl-1,3-benzoxazol-5-yl)-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2-butyl-1,3-benzoxazol-5-yl)-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone is CCCCc1nc2cc(C(=O)N3CCN(c4nc(C)cnc4C)CC3)ccc2o1.
What is the InChIKey of (2-butyl-1,3-benzoxazol-5-yl)-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone?
The InChIKey is UKJXBDZRKAHTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-4-5-6-20-25-18-13-17(7-8-19(18)29-20)22(28)27-11-9-26(10-12-27)21-16(3)23-14-15(2)24-21/h7-8,13-14H,4-6,9-12H2,1-3H3.
What are the key properties of (2-butyl-1,3-benzoxazol-5-yl)-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone?
(2-butyl-1,3-benzoxazol-5-yl)-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone has a molecular weight of 393.49 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-1,3-benzoxazol-5-yl)-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 24790622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).