3-(methoxymethyl)-5-[4-[4-(oxolan-3-yloxy)quinazolin-6-yl]piperazin-1-yl]-1,2,4-thiadiazole

C20H24N6O3S — CID 126896749

IUPAC3-(methoxymethyl)-5-[4-[4-(oxolan-3-yloxy)quinazolin-6-yl]piperazin-1-yl]-1,2,4-thiadiazole
SMILESCOCc1nsc(N2CCN(c3ccc4ncnc(OC5CCOC5)c4c3)CC2)n1
InChIInChI=1S/C20H24N6O3S/c1-27-12-18-23-20(30-24-18)26-7-5-25(6-8-26)14-2-3-17-16(10-14)19(22-13-21-17)29-15-4-9-28-11-15/h2-3,10,13,15H,4-9,11-12H2,1H3
InChIKeyPFVFDPPWANVRCE-UHFFFAOYSA-N
MW428.52 g/mol
LogP2.12
Rot. Bonds6

About 3-(methoxymethyl)-5-[4-[4-(oxolan-3-yloxy)quinazolin-6-yl]piperazin-1-yl]-1,2,4-thiadiazole

3-(methoxymethyl)-5-[4-[4-(oxolan-3-yloxy)quinazolin-6-yl]piperazin-1-yl]-1,2,4-thiadiazole (PubChem CID 126896749) has the molecular formula C20H24N6O3S and a molecular weight of 428.52 g/mol. Its IUPAC name is 3-(methoxymethyl)-5-[4-[4-(oxolan-3-yloxy)quinazolin-6-yl]piperazin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(methoxymethyl)-5-[4-[4-(oxolan-3-yloxy)quinazolin-6-yl]piperazin-1-yl]-1,2,4-thiadiazole
PubChem CID126896749
Molecular FormulaC20H24N6O3S
Molecular Weight428.52 g/mol
Exact Mass428.16
IUPAC Name3-(methoxymethyl)-5-[4-[4-(oxolan-3-yloxy)quinazolin-6-yl]piperazin-1-yl]-1,2,4-thiadiazole
SMILESCOCc1nsc(N2CCN(c3ccc4ncnc(OC5CCOC5)c4c3)CC2)n1
InChIInChI=1S/C20H24N6O3S/c1-27-12-18-23-20(30-24-18)26-7-5-25(6-8-26)14-2-3-17-16(10-14)19(22-13-21-17)29-15-4-9-28-11-15/h2-3,10,13,15H,4-9,11-12H2,1H3
InChIKeyPFVFDPPWANVRCE-UHFFFAOYSA-N
XLogP2.12
TPSA85.73 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-5-[4-[4-(oxolan-3-yloxy)quinazolin-6-yl]piperazin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-(methoxymethyl)-5-[4-[4-(oxolan-3-yloxy)quinazolin-6-yl]piperazin-1-yl]-1,2,4-thiadiazole (CID 126896749) is 3-(methoxymethyl)-5-[4-[4-(oxolan-3-yloxy)quinazolin-6-yl]piperazin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-(methoxymethyl)-5-[4-[4-(oxolan-3-yloxy)quinazolin-6-yl]piperazin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-(methoxymethyl)-5-[4-[4-(oxolan-3-yloxy)quinazolin-6-yl]piperazin-1-yl]-1,2,4-thiadiazole is COCc1nsc(N2CCN(c3ccc4ncnc(OC5CCOC5)c4c3)CC2)n1.
What is the InChIKey of 3-(methoxymethyl)-5-[4-[4-(oxolan-3-yloxy)quinazolin-6-yl]piperazin-1-yl]-1,2,4-thiadiazole?
The InChIKey is PFVFDPPWANVRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3S/c1-27-12-18-23-20(30-24-18)26-7-5-25(6-8-26)14-2-3-17-16(10-14)19(22-13-21-17)29-15-4-9-28-11-15/h2-3,10,13,15H,4-9,11-12H2,1H3.
What are the key properties of 3-(methoxymethyl)-5-[4-[4-(oxolan-3-yloxy)quinazolin-6-yl]piperazin-1-yl]-1,2,4-thiadiazole?
3-(methoxymethyl)-5-[4-[4-(oxolan-3-yloxy)quinazolin-6-yl]piperazin-1-yl]-1,2,4-thiadiazole has a molecular weight of 428.52 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-5-[4-[4-(oxolan-3-yloxy)quinazolin-6-yl]piperazin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 126896749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).