[4-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone

C25H26N6O2 — CID 1446169

IUPAC[4-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C25H26N6O2/c1-19-9-11-21(12-10-19)23(24-26-27-28-31(24)18-20-6-3-2-4-7-20)29-13-15-30(16-14-29)25(32)22-8-5-17-33-22/h2-12,17,23H,13-16,18H2,1H3/t23-/m0/s1
InChIKeyGFSMVZXGIUBYNV-QHCPKHFHSA-N
MW442.52 g/mol
LogP3.17
Rot. Bonds6

About [4-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 1446169) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is [4-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID1446169
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name[4-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C25H26N6O2/c1-19-9-11-21(12-10-19)23(24-26-27-28-31(24)18-20-6-3-2-4-7-20)29-13-15-30(16-14-29)25(32)22-8-5-17-33-22/h2-12,17,23H,13-16,18H2,1H3/t23-/m0/s1
InChIKeyGFSMVZXGIUBYNV-QHCPKHFHSA-N
XLogP3.17
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone with MolForge

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Related Compounds

[4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3209826
[4-[(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3209704
furan-2-yl-[4-[(S)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 1449069
furan-2-yl-[4-[(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 3210500
[4-[(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3209833
[4-[(1S)-1-(1-benzyltetrazol-5-yl)propyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1445983
[4-[(1S)-1-(1-benzyltetrazol-5-yl)pentyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 7396290
[4-[(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride
CID 24792379
ethyl 2-[5-[(S)-(4-fluorophenyl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate
CID 1431076
1-[(R)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 1446198
1-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-methylpiperazine
CID 3210076
[4-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 7224024

Frequently Asked Questions

What is the IUPAC name of [4-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone (CID 1446169) is [4-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone is Cc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(C(=O)c3ccco3)CC2)cc1.
What is the InChIKey of [4-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is GFSMVZXGIUBYNV-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-19-9-11-21(12-10-19)23(24-26-27-28-31(24)18-20-6-3-2-4-7-20)29-13-15-30(16-14-29)25(32)22-8-5-17-33-22/h2-12,17,23H,13-16,18H2,1H3/t23-/m0/s1.
What are the key properties of [4-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 442.52 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 1446169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).