[4-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone

C21H25N5O2 — CID 72917908

IUPAC[4-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc[nH]1)N1CCN(C2CCN(c3nc4ccccc4o3)CC2)CC1
InChIInChI=1S/C21H25N5O2/c27-20(18-5-3-9-22-18)25-14-12-24(13-15-25)16-7-10-26(11-8-16)21-23-17-4-1-2-6-19(17)28-21/h1-6,9,16,22H,7-8,10-15H2
InChIKeyFWAPKWIZWDTFOT-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.58
Rot. Bonds3

About [4-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone

[4-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 72917908) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is [4-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[4-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID72917908
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name[4-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc[nH]1)N1CCN(C2CCN(c3nc4ccccc4o3)CC2)CC1
InChIInChI=1S/C21H25N5O2/c27-20(18-5-3-9-22-18)25-14-12-24(13-15-25)16-7-10-26(11-8-16)21-23-17-4-1-2-6-19(17)28-21/h1-6,9,16,22H,7-8,10-15H2
InChIKeyFWAPKWIZWDTFOT-UHFFFAOYSA-N
XLogP2.58
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [4-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone (CID 72917908) is [4-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [4-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [4-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone is O=C(c1ccc[nH]1)N1CCN(C2CCN(c3nc4ccccc4o3)CC2)CC1.
What is the InChIKey of [4-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is FWAPKWIZWDTFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c27-20(18-5-3-9-22-18)25-14-12-24(13-15-25)16-7-10-26(11-8-16)21-23-17-4-1-2-6-19(17)28-21/h1-6,9,16,22H,7-8,10-15H2.
What are the key properties of [4-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
[4-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 379.46 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 72917908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).