azepan-1-yl-[2-[4-(4-phenylpiperazine-1-carbonyl)-1,3-oxazol-5-yl]phenyl]methanone

C27H30N4O3 — CID 53122960

IUPACazepan-1-yl-[2-[4-(4-phenylpiperazine-1-carbonyl)-1,3-oxazol-5-yl]phenyl]methanone
SMILESO=C(c1ccccc1-c1ocnc1C(=O)N1CCN(c2ccccc2)CC1)N1CCCCCC1
InChIInChI=1S/C27H30N4O3/c32-26(30-14-8-1-2-9-15-30)23-13-7-6-12-22(23)25-24(28-20-34-25)27(33)31-18-16-29(17-19-31)21-10-4-3-5-11-21/h3-7,10-13,20H,1-2,8-9,14-19H2
InChIKeyHIEUWRBNWCSZRK-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.32
Rot. Bonds4

About azepan-1-yl-[2-[4-(4-phenylpiperazine-1-carbonyl)-1,3-oxazol-5-yl]phenyl]methanone

azepan-1-yl-[2-[4-(4-phenylpiperazine-1-carbonyl)-1,3-oxazol-5-yl]phenyl]methanone (PubChem CID 53122960) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is azepan-1-yl-[2-[4-(4-phenylpiperazine-1-carbonyl)-1,3-oxazol-5-yl]phenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-[4-(4-phenylpiperazine-1-carbonyl)-1,3-oxazol-5-yl]phenyl]methanone
PubChem CID53122960
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Nameazepan-1-yl-[2-[4-(4-phenylpiperazine-1-carbonyl)-1,3-oxazol-5-yl]phenyl]methanone
SMILESO=C(c1ccccc1-c1ocnc1C(=O)N1CCN(c2ccccc2)CC1)N1CCCCCC1
InChIInChI=1S/C27H30N4O3/c32-26(30-14-8-1-2-9-15-30)23-13-7-6-12-22(23)25-24(28-20-34-25)27(33)31-18-16-29(17-19-31)21-10-4-3-5-11-21/h3-7,10-13,20H,1-2,8-9,14-19H2
InChIKeyHIEUWRBNWCSZRK-UHFFFAOYSA-N
XLogP4.32
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-[4-(4-phenylpiperazine-1-carbonyl)-1,3-oxazol-5-yl]phenyl]methanone?
The IUPAC name of azepan-1-yl-[2-[4-(4-phenylpiperazine-1-carbonyl)-1,3-oxazol-5-yl]phenyl]methanone (CID 53122960) is azepan-1-yl-[2-[4-(4-phenylpiperazine-1-carbonyl)-1,3-oxazol-5-yl]phenyl]methanone.
What is the SMILES notation for azepan-1-yl-[2-[4-(4-phenylpiperazine-1-carbonyl)-1,3-oxazol-5-yl]phenyl]methanone?
The canonical SMILES for azepan-1-yl-[2-[4-(4-phenylpiperazine-1-carbonyl)-1,3-oxazol-5-yl]phenyl]methanone is O=C(c1ccccc1-c1ocnc1C(=O)N1CCN(c2ccccc2)CC1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[2-[4-(4-phenylpiperazine-1-carbonyl)-1,3-oxazol-5-yl]phenyl]methanone?
The InChIKey is HIEUWRBNWCSZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c32-26(30-14-8-1-2-9-15-30)23-13-7-6-12-22(23)25-24(28-20-34-25)27(33)31-18-16-29(17-19-31)21-10-4-3-5-11-21/h3-7,10-13,20H,1-2,8-9,14-19H2.
What are the key properties of azepan-1-yl-[2-[4-(4-phenylpiperazine-1-carbonyl)-1,3-oxazol-5-yl]phenyl]methanone?
azepan-1-yl-[2-[4-(4-phenylpiperazine-1-carbonyl)-1,3-oxazol-5-yl]phenyl]methanone has a molecular weight of 458.56 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[2-[4-(4-phenylpiperazine-1-carbonyl)-1,3-oxazol-5-yl]phenyl]methanone is sourced from PubChem (CID 53122960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).