7-(2,3-dihydro-1,3-thiazol-2-ylmethyl)-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione

C20H22F3N5O5S — CID 129113397

IUPAC7-(2,3-dihydro-1,3-thiazol-2-ylmethyl)-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
SMILESCn1c2c(c(=O)n(CCCO)c1=O)N(CC1NC=CS1)C(Oc1cccc(OC(F)(F)F)c1)N2
InChIInChI=1S/C20H22F3N5O5S/c1-26-16-15(17(30)27(19(26)31)7-3-8-29)28(11-14-24-6-9-34-14)18(25-16)32-12-4-2-5-13(10-12)33-20(21,22)23/h2,4-6,9-10,14,18,24-25,29H,3,7-8,11H2,1H3
InChIKeyHRMBFMSFPQSQRV-UHFFFAOYSA-N
MW501.49 g/mol
LogP1.56
Rot. Bonds8

About 7-(2,3-dihydro-1,3-thiazol-2-ylmethyl)-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione

7-(2,3-dihydro-1,3-thiazol-2-ylmethyl)-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione (PubChem CID 129113397) has the molecular formula C20H22F3N5O5S and a molecular weight of 501.49 g/mol. Its IUPAC name is 7-(2,3-dihydro-1,3-thiazol-2-ylmethyl)-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-(2,3-dihydro-1,3-thiazol-2-ylmethyl)-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
PubChem CID129113397
Molecular FormulaC20H22F3N5O5S
Molecular Weight501.49 g/mol
Exact Mass501.13
IUPAC Name7-(2,3-dihydro-1,3-thiazol-2-ylmethyl)-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
SMILESCn1c2c(c(=O)n(CCCO)c1=O)N(CC1NC=CS1)C(Oc1cccc(OC(F)(F)F)c1)N2
InChIInChI=1S/C20H22F3N5O5S/c1-26-16-15(17(30)27(19(26)31)7-3-8-29)28(11-14-24-6-9-34-14)18(25-16)32-12-4-2-5-13(10-12)33-20(21,22)23/h2,4-6,9-10,14,18,24-25,29H,3,7-8,11H2,1H3
InChIKeyHRMBFMSFPQSQRV-UHFFFAOYSA-N
XLogP1.56
TPSA109.99 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.49
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 7-(2,3-dihydro-1,3-thiazol-2-ylmethyl)-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dihydro-1,3-thiazol-2-ylmethyl)-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione?
The IUPAC name of 7-(2,3-dihydro-1,3-thiazol-2-ylmethyl)-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione (CID 129113397) is 7-(2,3-dihydro-1,3-thiazol-2-ylmethyl)-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione.
What is the SMILES notation for 7-(2,3-dihydro-1,3-thiazol-2-ylmethyl)-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione?
The canonical SMILES for 7-(2,3-dihydro-1,3-thiazol-2-ylmethyl)-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione is Cn1c2c(c(=O)n(CCCO)c1=O)N(CC1NC=CS1)C(Oc1cccc(OC(F)(F)F)c1)N2.
What is the InChIKey of 7-(2,3-dihydro-1,3-thiazol-2-ylmethyl)-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione?
The InChIKey is HRMBFMSFPQSQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O5S/c1-26-16-15(17(30)27(19(26)31)7-3-8-29)28(11-14-24-6-9-34-14)18(25-16)32-12-4-2-5-13(10-12)33-20(21,22)23/h2,4-6,9-10,14,18,24-25,29H,3,7-8,11H2,1H3.
What are the key properties of 7-(2,3-dihydro-1,3-thiazol-2-ylmethyl)-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione?
7-(2,3-dihydro-1,3-thiazol-2-ylmethyl)-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione has a molecular weight of 501.49 g/mol, XLogP of 1.56, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dihydro-1,3-thiazol-2-ylmethyl)-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione is sourced from PubChem (CID 129113397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).