[4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone

C22H28N6O3 — CID 1444001

IUPAC[4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCOc1ccccc1[C@H](c1nnnn1C(C)(C)C)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C22H28N6O3/c1-22(2,3)28-20(23-24-25-28)19(16-8-5-6-9-17(16)30-4)26-11-13-27(14-12-26)21(29)18-10-7-15-31-18/h5-10,15,19H,11-14H2,1-4H3/t19-/m1/s1
InChIKeyLHXRCPVJOKEMMN-LJQANCHMSA-N
MW424.51 g/mol
LogP2.58
Rot. Bonds5

About [4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 1444001) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is [4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID1444001
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name[4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCOc1ccccc1[C@H](c1nnnn1C(C)(C)C)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C22H28N6O3/c1-22(2,3)28-20(23-24-25-28)19(16-8-5-6-9-17(16)30-4)26-11-13-27(14-12-26)21(29)18-10-7-15-31-18/h5-10,15,19H,11-14H2,1-4H3/t19-/m1/s1
InChIKeyLHXRCPVJOKEMMN-LJQANCHMSA-N
XLogP2.58
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone with MolForge

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Related Compounds

[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
[4-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1431058
[4-[(1S)-1-(1-tert-butyltetrazol-5-yl)-3-methylbutyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1443764
[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-[(1S)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]piperazin-1-yl]methanone
CID 1444298
1-[(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine
CID 44753204
ethyl 2-[5-[(S)-(4-fluorophenyl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate
CID 1431076
3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3182871
[4-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1446169

Frequently Asked Questions

What is the IUPAC name of [4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone (CID 1444001) is [4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone is COc1ccccc1[C@H](c1nnnn1C(C)(C)C)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of [4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is LHXRCPVJOKEMMN-LJQANCHMSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-22(2,3)28-20(23-24-25-28)19(16-8-5-6-9-17(16)30-4)26-11-13-27(14-12-26)21(29)18-10-7-15-31-18/h5-10,15,19H,11-14H2,1-4H3/t19-/m1/s1.
What are the key properties of [4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 424.51 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 1444001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).