9-[4-(2,3-dihydro-1-benzofuran-5-yloxy)phenyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide

C21H22N2O4S — CID 66823827

IUPAC9-[4-(2,3-dihydro-1-benzofuran-5-yloxy)phenyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide
SMILESO=S1(=O)CCN2CCCC(c3ccc(Oc4ccc5c(c4)CCO5)cc3)C2=N1
InChIInChI=1S/C21H22N2O4S/c24-28(25)13-11-23-10-1-2-19(21(23)22-28)15-3-5-17(6-4-15)27-18-7-8-20-16(14-18)9-12-26-20/h3-8,14,19H,1-2,9-13H2
InChIKeyKFAYJRCVWJPHGI-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.34
Rot. Bonds3

About 9-[4-(2,3-dihydro-1-benzofuran-5-yloxy)phenyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide

9-[4-(2,3-dihydro-1-benzofuran-5-yloxy)phenyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide (PubChem CID 66823827) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 9-[4-(2,3-dihydro-1-benzofuran-5-yloxy)phenyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide.

Molecular Properties

Compound Name9-[4-(2,3-dihydro-1-benzofuran-5-yloxy)phenyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide
PubChem CID66823827
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name9-[4-(2,3-dihydro-1-benzofuran-5-yloxy)phenyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide
SMILESO=S1(=O)CCN2CCCC(c3ccc(Oc4ccc5c(c4)CCO5)cc3)C2=N1
InChIInChI=1S/C21H22N2O4S/c24-28(25)13-11-23-10-1-2-19(21(23)22-28)15-3-5-17(6-4-15)27-18-7-8-20-16(14-18)9-12-26-20/h3-8,14,19H,1-2,9-13H2
InChIKeyKFAYJRCVWJPHGI-UHFFFAOYSA-N
XLogP3.34
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-[4-(2,3-dihydro-1-benzofuran-5-yloxy)phenyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide with MolForge

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Related Compounds

1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-2-(4-methoxyphenyl)pyrrolidine
CID 51178722
(9S)-2,2-dihydroxy-9-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine
CID 173469079
2,3-dihydro-1-benzofuran-5-yl sulfamate
CID 154276284
3-(2,3-dihydro-1-benzofuran-5-yl)piperidine-1-carbaldehyde
CID 90752035
9-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide
CID 66823962
5-cyclohexyl-2,3-dihydro-1-benzofuran
CID 150562442
3-[6-(2,3-dihydro-1-benzofuran-5-yloxy)-2-fluoropyrimidin-4-yl]-5,5-dimethylimidazolidine-2,4-dione
CID 164732718
2-(2,3-dihydro-1-benzofuran-5-yloxy)pyridine-3-carboxamide
CID 141060321
4-(2,3-dihydro-1-benzofuran-5-yloxy)piperidine
CID 84684730
2-(2,3-dihydro-1-benzofuran-5-yloxymethyl)pyrrolidine
CID 84684744
4-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,5-dihydroimidazol-2-one
CID 79960453
2-(2,3-dihydro-1-benzofuran-6-yl)cyclopentan-1-one
CID 131052588

Frequently Asked Questions

What is the IUPAC name of 9-[4-(2,3-dihydro-1-benzofuran-5-yloxy)phenyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide?
The IUPAC name of 9-[4-(2,3-dihydro-1-benzofuran-5-yloxy)phenyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide (CID 66823827) is 9-[4-(2,3-dihydro-1-benzofuran-5-yloxy)phenyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide.
What is the SMILES notation for 9-[4-(2,3-dihydro-1-benzofuran-5-yloxy)phenyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide?
The canonical SMILES for 9-[4-(2,3-dihydro-1-benzofuran-5-yloxy)phenyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide is O=S1(=O)CCN2CCCC(c3ccc(Oc4ccc5c(c4)CCO5)cc3)C2=N1.
What is the InChIKey of 9-[4-(2,3-dihydro-1-benzofuran-5-yloxy)phenyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide?
The InChIKey is KFAYJRCVWJPHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c24-28(25)13-11-23-10-1-2-19(21(23)22-28)15-3-5-17(6-4-15)27-18-7-8-20-16(14-18)9-12-26-20/h3-8,14,19H,1-2,9-13H2.
What are the key properties of 9-[4-(2,3-dihydro-1-benzofuran-5-yloxy)phenyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide?
9-[4-(2,3-dihydro-1-benzofuran-5-yloxy)phenyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide has a molecular weight of 398.48 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(2,3-dihydro-1-benzofuran-5-yloxy)phenyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide is sourced from PubChem (CID 66823827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).