[4-[(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazin-1-yl]-(furan-2-yl)methanone

C20H25N7O2 — CID 651632

IUPAC[4-[(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCC(C)(C)n1nnnc1C(c1cccnc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C20H25N7O2/c1-20(2,3)27-18(22-23-24-27)17(15-6-4-8-21-14-15)25-9-11-26(12-10-25)19(28)16-7-5-13-29-16/h4-8,13-14,17H,9-12H2,1-3H3
InChIKeyAEWVPOPVNZLRML-UHFFFAOYSA-N
MW395.47 g/mol
LogP1.96
Rot. Bonds4

About [4-[(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 651632) has the molecular formula C20H25N7O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is [4-[(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID651632
Molecular FormulaC20H25N7O2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Name[4-[(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCC(C)(C)n1nnnc1C(c1cccnc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C20H25N7O2/c1-20(2,3)27-18(22-23-24-27)17(15-6-4-8-21-14-15)25-9-11-26(12-10-25)19(28)16-7-5-13-29-16/h4-8,13-14,17H,9-12H2,1-3H3
InChIKeyAEWVPOPVNZLRML-UHFFFAOYSA-N
XLogP1.96
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazin-1-yl]-(furan-2-yl)methanone (CID 651632) is [4-[(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazin-1-yl]-(furan-2-yl)methanone is CC(C)(C)n1nnnc1C(c1cccnc1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of [4-[(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is AEWVPOPVNZLRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O2/c1-20(2,3)27-18(22-23-24-27)17(15-6-4-8-21-14-15)25-9-11-26(12-10-25)19(28)16-7-5-13-29-16/h4-8,13-14,17H,9-12H2,1-3H3.
What are the key properties of [4-[(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 395.47 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 651632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).