5-[(2R)-1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one;5-[(2S)-1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one

C48H52N12O6 — CID 159611327

IUPAC5-[(2R)-1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one;5-[(2S)-1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one
SMILESC[C@@H](CN1CCN(C(=O)Cc2ccc(-n3cnnn3)cc2)CC1)c1ccc2c(c1)COC2=O.C[C@H](CN1CCN(C(=O)Cc2ccc(-n3cnnn3)cc2)CC1)c1ccc2c(c1)COC2=O
InChIInChI=1S/2C24H26N6O3/c2*1-17(19-4-7-22-20(13-19)15-33-24(22)32)14-28-8-10-29(11-9-28)23(31)12-18-2-5-21(6-3-18)30-16-25-26-27-30/h2*2-7,13,16-17H,8-12,14-15H2,1H3/t2*17-/m10/s1
InChIKeyMMSOCCAGPXQQCX-QAOGLABXSA-N
MW893.02 g/mol
LogP3.65
Rot. Bonds12

About 5-[(2R)-1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one;5-[(2S)-1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one

5-[(2R)-1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one;5-[(2S)-1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one (PubChem CID 159611327) has the molecular formula C48H52N12O6 and a molecular weight of 893.02 g/mol. Its IUPAC name is 5-[(2R)-1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one;5-[(2S)-1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(2R)-1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one;5-[(2S)-1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one
PubChem CID159611327
Molecular FormulaC48H52N12O6
Molecular Weight893.02 g/mol
Exact Mass892.41
IUPAC Name5-[(2R)-1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one;5-[(2S)-1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one
SMILESC[C@@H](CN1CCN(C(=O)Cc2ccc(-n3cnnn3)cc2)CC1)c1ccc2c(c1)COC2=O.C[C@H](CN1CCN(C(=O)Cc2ccc(-n3cnnn3)cc2)CC1)c1ccc2c(c1)COC2=O
InChIInChI=1S/2C24H26N6O3/c2*1-17(19-4-7-22-20(13-19)15-33-24(22)32)14-28-8-10-29(11-9-28)23(31)12-18-2-5-21(6-3-18)30-16-25-26-27-30/h2*2-7,13,16-17H,8-12,14-15H2,1H3/t2*17-/m10/s1
InChIKeyMMSOCCAGPXQQCX-QAOGLABXSA-N
XLogP3.65
TPSA186.90 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.02
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 5-[(2R)-1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one;5-[(2S)-1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one with MolForge

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Related Compounds

4-cyclopropyl-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 57331188
Kir1.1-IN-A
CID 57331209
6-methyl-5-[2-(4-{[4-(1h-tetrazol-1-yl)phenyl]acetyl}piperazin-1-yl)ethyl]-2-benzofuran-1(3H)-one
CID 57331210
6-[2-[4-[2-[4-(Tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
CID 57331302
5-(2-oxo-2-{4-[2-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)ethyl]piperazin-1-yl}ethyl)-2-(1H-tetrazol-1-yl)benzonitrile
CID 67516958
5-[2-(4-{[2-cyclopropyl-4-(1H-tetrazol-1-yl)phenyl]acetyl}piperazin-1-yl)ethyl]-2-benzofuran-1(3H)-one
CID 67517817
7-fluoro-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 68095253
4-methyl-5-[1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one
CID 69087441
4-fluoro-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 69087490
4-methyl-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 69087495
4-ethyl-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 69087505
5-[1-hydroxy-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 69087537

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one;5-[(2S)-1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(2R)-1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one;5-[(2S)-1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one (CID 159611327) is 5-[(2R)-1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one;5-[(2S)-1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(2R)-1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one;5-[(2S)-1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(2R)-1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one;5-[(2S)-1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one is C[C@@H](CN1CCN(C(=O)Cc2ccc(-n3cnnn3)cc2)CC1)c1ccc2c(c1)COC2=O.C[C@H](CN1CCN(C(=O)Cc2ccc(-n3cnnn3)cc2)CC1)c1ccc2c(c1)COC2=O.
What is the InChIKey of 5-[(2R)-1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one;5-[(2S)-1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one?
The InChIKey is MMSOCCAGPXQQCX-QAOGLABXSA-N. The full InChI is InChI=1S/2C24H26N6O3/c2*1-17(19-4-7-22-20(13-19)15-33-24(22)32)14-28-8-10-29(11-9-28)23(31)12-18-2-5-21(6-3-18)30-16-25-26-27-30/h2*2-7,13,16-17H,8-12,14-15H2,1H3/t2*17-/m10/s1.
What are the key properties of 5-[(2R)-1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one;5-[(2S)-1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one?
5-[(2R)-1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one;5-[(2S)-1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one has a molecular weight of 893.02 g/mol, XLogP of 3.65, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one;5-[(2S)-1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 159611327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).