[4-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone

C17H27N6O2+ — CID 7383929

IUPAC[4-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
SMILESCC[C@@H](c1nnnn1C(C)(C)C)[NH+]1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C17H26N6O2/c1-5-13(15-18-19-20-23(15)17(2,3)4)21-8-10-22(11-9-21)16(24)14-7-6-12-25-14/h6-7,12-13H,5,8-11H2,1-4H3/p+1/t13-/m0/s1
InChIKeyUETHRKPIJZXJBP-ZDUSSCGKSA-O
MW347.44 g/mol
LogP0.51
Rot. Bonds4

About [4-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone

[4-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone (PubChem CID 7383929) has the molecular formula C17H27N6O2+ and a molecular weight of 347.44 g/mol. Its IUPAC name is [4-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
PubChem CID7383929
Molecular FormulaC17H27N6O2+
Molecular Weight347.44 g/mol
Exact Mass347.22
IUPAC Name[4-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
SMILESCC[C@@H](c1nnnn1C(C)(C)C)[NH+]1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C17H26N6O2/c1-5-13(15-18-19-20-23(15)17(2,3)4)21-8-10-22(11-9-21)16(24)14-7-6-12-25-14/h6-7,12-13H,5,8-11H2,1-4H3/p+1/t13-/m0/s1
InChIKeyUETHRKPIJZXJBP-ZDUSSCGKSA-O
XLogP0.51
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone with MolForge

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Related Compounds

furan-2-yl-[4-[(1R)-3-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]piperazin-4-ium-1-yl]methanone
CID 7384289
[4-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 7384169
[4-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 6986020
[4-[(1S)-1-(1-tert-butyltetrazol-5-yl)-3-methylbutyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1443764
[4-[(R)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 7391391
[4-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1431058
[4-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 7224024
[4-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 23800707
[4-[(R)-(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1435881
[4-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1443911
1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 7383939
furan-2-yl-[4-[(1S)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]piperazin-1-yl]methanone
CID 1444298

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone (CID 7383929) is [4-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone is CC[C@@H](c1nnnn1C(C)(C)C)[NH+]1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of [4-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone?
The InChIKey is UETHRKPIJZXJBP-ZDUSSCGKSA-O. The full InChI is InChI=1S/C17H26N6O2/c1-5-13(15-18-19-20-23(15)17(2,3)4)21-8-10-22(11-9-21)16(24)14-7-6-12-25-14/h6-7,12-13H,5,8-11H2,1-4H3/p+1/t13-/m0/s1.
What are the key properties of [4-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone?
[4-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone has a molecular weight of 347.44 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 7383929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).