4-benzoyl-N-[(S)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]piperazine-1-carboxamide

C23H31N5O3 — CID 164638768

IUPAC4-benzoyl-N-[(S)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]piperazine-1-carboxamide
SMILESCCn1ccnc1[C@@H](NC(=O)N1CCN(C(=O)c2ccccc2)CC1)C1CCOCC1
InChIInChI=1S/C23H31N5O3/c1-2-26-11-10-24-21(26)20(18-8-16-31-17-9-18)25-23(30)28-14-12-27(13-15-28)22(29)19-6-4-3-5-7-19/h3-7,10-11,18,20H,2,8-9,12-17H2,1H3,(H,25,30)/t20-/m0/s1
InChIKeyBFSGMBMWGMZTAB-FQEVSTJZSA-N
MW425.53 g/mol
LogP2.54
Rot. Bonds5

About 4-benzoyl-N-[(S)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]piperazine-1-carboxamide

4-benzoyl-N-[(S)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]piperazine-1-carboxamide (PubChem CID 164638768) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 4-benzoyl-N-[(S)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-benzoyl-N-[(S)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]piperazine-1-carboxamide
PubChem CID164638768
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name4-benzoyl-N-[(S)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]piperazine-1-carboxamide
SMILESCCn1ccnc1[C@@H](NC(=O)N1CCN(C(=O)c2ccccc2)CC1)C1CCOCC1
InChIInChI=1S/C23H31N5O3/c1-2-26-11-10-24-21(26)20(18-8-16-31-17-9-18)25-23(30)28-14-12-27(13-15-28)22(29)19-6-4-3-5-7-19/h3-7,10-11,18,20H,2,8-9,12-17H2,1H3,(H,25,30)/t20-/m0/s1
InChIKeyBFSGMBMWGMZTAB-FQEVSTJZSA-N
XLogP2.54
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-benzoyl-N-[(S)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]piperazine-1-carboxamide with MolForge

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Related Compounds

N-[(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]-3-methyl-1H-pyrrole-2-carboxamide
CID 128988050
N-[(R)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]-5-methylpyridine-3-carboxamide
CID 129351792
N-[(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]-3-fluoropyridine-4-carboxamide
CID 128988103
N-[(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]oxan-3-amine
CID 128981950
N-[(S)-(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]pyridine-4-carboxamide
CID 129487211
N-[(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]pyridine-3-sulfonamide
CID 167794018
2-(benzotriazol-1-yl)-N-[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]acetamide
CID 128988094
6-[[(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]amino]pyridine-2-carbonitrile
CID 154796340
1-(1-ethylimidazol-2-yl)-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1-(oxan-4-yl)methanamine
CID 128976454
N-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]azocane-1-carboxamide
CID 125437876
(1S)-1-(1-ethylimidazol-2-yl)-N-[(6-methoxy-2-pyridinyl)methyl]-1-(oxan-4-yl)methanamine
CID 129482196
2-methyl-N-[(S)-(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]propanamide
CID 129487092

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-[(S)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-benzoyl-N-[(S)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]piperazine-1-carboxamide (CID 164638768) is 4-benzoyl-N-[(S)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-benzoyl-N-[(S)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-benzoyl-N-[(S)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]piperazine-1-carboxamide is CCn1ccnc1[C@@H](NC(=O)N1CCN(C(=O)c2ccccc2)CC1)C1CCOCC1.
What is the InChIKey of 4-benzoyl-N-[(S)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]piperazine-1-carboxamide?
The InChIKey is BFSGMBMWGMZTAB-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-2-26-11-10-24-21(26)20(18-8-16-31-17-9-18)25-23(30)28-14-12-27(13-15-28)22(29)19-6-4-3-5-7-19/h3-7,10-11,18,20H,2,8-9,12-17H2,1H3,(H,25,30)/t20-/m0/s1.
What are the key properties of 4-benzoyl-N-[(S)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]piperazine-1-carboxamide?
4-benzoyl-N-[(S)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]piperazine-1-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-[(S)-(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 164638768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).