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

C23H32N7O2+ — CID 6986020

IUPAC[4-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
SMILESCN(C)c1ccc([C@@H](c2nnnn2C(C)(C)C)[NH+]2CCN(C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C23H31N7O2/c1-23(2,3)30-21(24-25-26-30)20(17-8-10-18(11-9-17)27(4)5)28-12-14-29(15-13-28)22(31)19-7-6-16-32-19/h6-11,16,20H,12-15H2,1-5H3/p+1/t20-/m0/s1
InChIKeyONKSJAPCWBFMMV-FQEVSTJZSA-O
MW438.56 g/mol
LogP1.22
Rot. Bonds5

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

[4-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone (PubChem CID 6986020) has the molecular formula C23H32N7O2+ and a molecular weight of 438.56 g/mol. Its IUPAC name is [4-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
PubChem CID6986020
Molecular FormulaC23H32N7O2+
Molecular Weight438.56 g/mol
Exact Mass438.26
IUPAC Name[4-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
SMILESCN(C)c1ccc([C@@H](c2nnnn2C(C)(C)C)[NH+]2CCN(C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C23H31N7O2/c1-23(2,3)30-21(24-25-26-30)20(17-8-10-18(11-9-17)27(4)5)28-12-14-29(15-13-28)22(31)19-7-6-16-32-19/h6-11,16,20H,12-15H2,1-5H3/p+1/t20-/m0/s1
InChIKeyONKSJAPCWBFMMV-FQEVSTJZSA-O
XLogP1.22
TPSA84.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

[4-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1443911
[4-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 7384169
[4-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 7383929
furan-2-yl-[4-[(S)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-4-ium-1-yl]methanone
CID 7391750
[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-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 23800707
[4-[(R)-[4-(dimethylamino)phenyl]-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 7388621
[4-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1431058
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-[(1S)-1-(1-tert-butyltetrazol-5-yl)-3-methylbutyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1443764
[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)-(2-methoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1444001

Frequently Asked Questions

What is the IUPAC name of [4-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone (CID 6986020) is [4-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone is CN(C)c1ccc([C@@H](c2nnnn2C(C)(C)C)[NH+]2CCN(C(=O)c3ccco3)CC2)cc1.
What is the InChIKey of [4-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone?
The InChIKey is ONKSJAPCWBFMMV-FQEVSTJZSA-O. The full InChI is InChI=1S/C23H31N7O2/c1-23(2,3)30-21(24-25-26-30)20(17-8-10-18(11-9-17)27(4)5)28-12-14-29(15-13-28)22(31)19-7-6-16-32-19/h6-11,16,20H,12-15H2,1-5H3/p+1/t20-/m0/s1.
What are the key properties of [4-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone?
[4-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone has a molecular weight of 438.56 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 6986020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).