[4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-1-yl]-(furan-2-yl)methanone

C21H26N6O2S — CID 650097

IUPAC[4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCN(C(c2cccs2)c2nnnn2C2CCCCC2)CC1
InChIInChI=1S/C21H26N6O2S/c28-21(17-8-4-14-29-17)26-12-10-25(11-13-26)19(18-9-5-15-30-18)20-22-23-24-27(20)16-6-2-1-3-7-16/h4-5,8-9,14-16,19H,1-3,6-7,10-13H2
InChIKeyNWUZJBRGTMPFQR-UHFFFAOYSA-N
MW426.55 g/mol
LogP3.38
Rot. Bonds5

About [4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 650097) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is [4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID650097
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name[4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCN(C(c2cccs2)c2nnnn2C2CCCCC2)CC1
InChIInChI=1S/C21H26N6O2S/c28-21(17-8-4-14-29-17)26-12-10-25(11-13-26)19(18-9-5-15-30-18)20-22-23-24-27(20)16-6-2-1-3-7-16/h4-5,8-9,14-16,19H,1-3,6-7,10-13H2
InChIKeyNWUZJBRGTMPFQR-UHFFFAOYSA-N
XLogP3.38
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-1-yl]-(furan-2-yl)methanone (CID 650097) is [4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-1-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1CCN(C(c2cccs2)c2nnnn2C2CCCCC2)CC1.
What is the InChIKey of [4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is NWUZJBRGTMPFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S/c28-21(17-8-4-14-29-17)26-12-10-25(11-13-26)19(18-9-5-15-30-18)20-22-23-24-27(20)16-6-2-1-3-7-16/h4-5,8-9,14-16,19H,1-3,6-7,10-13H2.
What are the key properties of [4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 426.55 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 650097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).