3-methyl-6-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]propanoyl]-1,3-benzoxazol-2-one

C21H24N4O3 — CID 14556337

IUPAC3-methyl-6-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]propanoyl]-1,3-benzoxazol-2-one
SMILESCc1cccc(N2CCN(CCC(=O)c3ccc4c(c3)oc(=O)n4C)CC2)n1
InChIInChI=1S/C21H24N4O3/c1-15-4-3-5-20(22-15)25-12-10-24(11-13-25)9-8-18(26)16-6-7-17-19(14-16)28-21(27)23(17)2/h3-7,14H,8-13H2,1-2H3
InChIKeyGBRLOWOSUOBZOX-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.23
Rot. Bonds5

About 3-methyl-6-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]propanoyl]-1,3-benzoxazol-2-one

3-methyl-6-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]propanoyl]-1,3-benzoxazol-2-one (PubChem CID 14556337) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 3-methyl-6-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]propanoyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-6-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]propanoyl]-1,3-benzoxazol-2-one
PubChem CID14556337
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name3-methyl-6-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]propanoyl]-1,3-benzoxazol-2-one
SMILESCc1cccc(N2CCN(CCC(=O)c3ccc4c(c3)oc(=O)n4C)CC2)n1
InChIInChI=1S/C21H24N4O3/c1-15-4-3-5-20(22-15)25-12-10-24(11-13-25)9-8-18(26)16-6-7-17-19(14-16)28-21(27)23(17)2/h3-7,14H,8-13H2,1-2H3
InChIKeyGBRLOWOSUOBZOX-UHFFFAOYSA-N
XLogP2.23
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]propanoyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-6-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]propanoyl]-1,3-benzoxazol-2-one (CID 14556337) is 3-methyl-6-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]propanoyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-6-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]propanoyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-6-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]propanoyl]-1,3-benzoxazol-2-one is Cc1cccc(N2CCN(CCC(=O)c3ccc4c(c3)oc(=O)n4C)CC2)n1.
What is the InChIKey of 3-methyl-6-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]propanoyl]-1,3-benzoxazol-2-one?
The InChIKey is GBRLOWOSUOBZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-15-4-3-5-20(22-15)25-12-10-24(11-13-25)9-8-18(26)16-6-7-17-19(14-16)28-21(27)23(17)2/h3-7,14H,8-13H2,1-2H3.
What are the key properties of 3-methyl-6-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]propanoyl]-1,3-benzoxazol-2-one?
3-methyl-6-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]propanoyl]-1,3-benzoxazol-2-one has a molecular weight of 380.45 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]propanoyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 14556337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).