8-[(1-tert-butyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

C21H26N6O3S — CID 651976

IUPAC8-[(1-tert-butyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESCC(C)(C)n1nnnc1C(c1cc2cc3c(cc2[nH]c1=O)OCCO3)N1CCSCC1
InChIInChI=1S/C21H26N6O3S/c1-21(2,3)27-19(23-24-25-27)18(26-4-8-31-9-5-26)14-10-13-11-16-17(30-7-6-29-16)12-15(13)22-20(14)28/h10-12,18H,4-9H2,1-3H3,(H,22,28)
InChIKeyQOTDCCJXIFWQLX-UHFFFAOYSA-N
MW442.55 g/mol
LogP2.18
Rot. Bonds3

About 8-[(1-tert-butyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

8-[(1-tert-butyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (PubChem CID 651976) has the molecular formula C21H26N6O3S and a molecular weight of 442.55 g/mol. Its IUPAC name is 8-[(1-tert-butyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.

Molecular Properties

Compound Name8-[(1-tert-butyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
PubChem CID651976
Molecular FormulaC21H26N6O3S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC Name8-[(1-tert-butyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESCC(C)(C)n1nnnc1C(c1cc2cc3c(cc2[nH]c1=O)OCCO3)N1CCSCC1
InChIInChI=1S/C21H26N6O3S/c1-21(2,3)27-19(23-24-25-27)18(26-4-8-31-9-5-26)14-10-13-11-16-17(30-7-6-29-16)12-15(13)22-20(14)28/h10-12,18H,4-9H2,1-3H3,(H,22,28)
InChIKeyQOTDCCJXIFWQLX-UHFFFAOYSA-N
XLogP2.18
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-[(1-tert-butyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one 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 8-[(1-tert-butyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The IUPAC name of 8-[(1-tert-butyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (CID 651976) is 8-[(1-tert-butyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.
What is the SMILES notation for 8-[(1-tert-butyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The canonical SMILES for 8-[(1-tert-butyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is CC(C)(C)n1nnnc1C(c1cc2cc3c(cc2[nH]c1=O)OCCO3)N1CCSCC1.
What is the InChIKey of 8-[(1-tert-butyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The InChIKey is QOTDCCJXIFWQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3S/c1-21(2,3)27-19(23-24-25-27)18(26-4-8-31-9-5-26)14-10-13-11-16-17(30-7-6-29-16)12-15(13)22-20(14)28/h10-12,18H,4-9H2,1-3H3,(H,22,28).
What are the key properties of 8-[(1-tert-butyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
8-[(1-tert-butyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one has a molecular weight of 442.55 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-tert-butyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is sourced from PubChem (CID 651976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).