[4-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-(furan-2-yl)methanone

C21H26N6O2 — CID 3208885

IUPAC[4-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCC(C)(C)n1nnnc1C(c1ccccc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H26N6O2/c1-21(2,3)27-19(22-23-24-27)18(16-8-5-4-6-9-16)25-11-13-26(14-12-25)20(28)17-10-7-15-29-17/h4-10,15,18H,11-14H2,1-3H3
InChIKeyFQWCCGJWSZCOPY-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.57
Rot. Bonds4

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

[4-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 3208885) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is [4-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID3208885
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name[4-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCC(C)(C)n1nnnc1C(c1ccccc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H26N6O2/c1-21(2,3)27-19(22-23-24-27)18(16-8-5-4-6-9-16)25-11-13-26(14-12-25)20(28)17-10-7-15-29-17/h4-10,15,18H,11-14H2,1-3H3
InChIKeyFQWCCGJWSZCOPY-UHFFFAOYSA-N
XLogP2.57
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-(furan-2-yl)methanone (CID 3208885) is [4-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-(furan-2-yl)methanone is CC(C)(C)n1nnnc1C(c1ccccc1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of [4-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is FQWCCGJWSZCOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-21(2,3)27-19(22-23-24-27)18(16-8-5-4-6-9-16)25-11-13-26(14-12-25)20(28)17-10-7-15-29-17/h4-10,15,18H,11-14H2,1-3H3.
What are the key properties of [4-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 394.48 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 3208885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).