(2S)-N-[4-(4-benzylpiperazin-1-yl)phenyl]oxolane-2-carboxamide

C22H27N3O2 — CID 35893855

IUPAC(2S)-N-[4-(4-benzylpiperazin-1-yl)phenyl]oxolane-2-carboxamide
SMILESO=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)[C@@H]1CCCO1
InChIInChI=1S/C22H27N3O2/c26-22(21-7-4-16-27-21)23-19-8-10-20(11-9-19)25-14-12-24(13-15-25)17-18-5-2-1-3-6-18/h1-3,5-6,8-11,21H,4,7,12-17H2,(H,23,26)/t21-/m0/s1
InChIKeyKHSKBIJGFVEVAF-NRFANRHFSA-N
MW365.48 g/mol
LogP3.13
Rot. Bonds5

About (2S)-N-[4-(4-benzylpiperazin-1-yl)phenyl]oxolane-2-carboxamide

(2S)-N-[4-(4-benzylpiperazin-1-yl)phenyl]oxolane-2-carboxamide (PubChem CID 35893855) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is (2S)-N-[4-(4-benzylpiperazin-1-yl)phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-(4-benzylpiperazin-1-yl)phenyl]oxolane-2-carboxamide
PubChem CID35893855
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name(2S)-N-[4-(4-benzylpiperazin-1-yl)phenyl]oxolane-2-carboxamide
SMILESO=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)[C@@H]1CCCO1
InChIInChI=1S/C22H27N3O2/c26-22(21-7-4-16-27-21)23-19-8-10-20(11-9-19)25-14-12-24(13-15-25)17-18-5-2-1-3-6-18/h1-3,5-6,8-11,21H,4,7,12-17H2,(H,23,26)/t21-/m0/s1
InChIKeyKHSKBIJGFVEVAF-NRFANRHFSA-N
XLogP3.13
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]oxolane-2-carboxamide
CID 94118926
N-[4-(azepan-1-yl)phenyl]oxolane-2-carboxamide
CID 51197534
(2R)-N-(4-morpholin-4-ylphenyl)oxolane-2-carboxamide
CID 2476290
N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]oxolane-2-carboxamide
CID 15999586
(2R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]oxolane-2-carboxamide
CID 39303318
N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]oxolane-2-carboxamide
CID 112502775
N-phenyloxolane-2-carboxamide
CID 3453643
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(oxolan-2-ylmethoxy)benzamide
CID 46524153
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]oxolane-2-carboxamide
CID 112984476
ethyl 4-[4-(oxolane-2-carbonylamino)phenyl]piperazine-1-carboxylate
CID 112984376
N-(4-anilinophenyl)oxolane-2-carboxamide
CID 4690010
N-(4-benzoylphenyl)oxolane-2-carboxamide
CID 11839657

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(4-benzylpiperazin-1-yl)phenyl]oxolane-2-carboxamide?
The IUPAC name of (2S)-N-[4-(4-benzylpiperazin-1-yl)phenyl]oxolane-2-carboxamide (CID 35893855) is (2S)-N-[4-(4-benzylpiperazin-1-yl)phenyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-(4-benzylpiperazin-1-yl)phenyl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[4-(4-benzylpiperazin-1-yl)phenyl]oxolane-2-carboxamide is O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)[C@@H]1CCCO1.
What is the InChIKey of (2S)-N-[4-(4-benzylpiperazin-1-yl)phenyl]oxolane-2-carboxamide?
The InChIKey is KHSKBIJGFVEVAF-NRFANRHFSA-N. The full InChI is InChI=1S/C22H27N3O2/c26-22(21-7-4-16-27-21)23-19-8-10-20(11-9-19)25-14-12-24(13-15-25)17-18-5-2-1-3-6-18/h1-3,5-6,8-11,21H,4,7,12-17H2,(H,23,26)/t21-/m0/s1.
What are the key properties of (2S)-N-[4-(4-benzylpiperazin-1-yl)phenyl]oxolane-2-carboxamide?
(2S)-N-[4-(4-benzylpiperazin-1-yl)phenyl]oxolane-2-carboxamide has a molecular weight of 365.48 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(4-benzylpiperazin-1-yl)phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 35893855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).