3-(4-methylphenyl)-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C20H22N4O2S3 — CID 136896290

IUPAC3-(4-methylphenyl)-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)N4CCCC[C@H]4C)nc32)cc1
InChIInChI=1S/C20H22N4O2S3/c1-12-6-8-14(9-7-12)24-17-16(29-20(24)27)18(26)22-19(21-17)28-11-15(25)23-10-4-3-5-13(23)2/h6-9,13H,3-5,10-11H2,1-2H3,(H,21,22,26)/t13-/m1/s1
InChIKeyRRUMNNQRZDMOJC-CYBMUJFWSA-N
MW446.62 g/mol
LogP4.31
Rot. Bonds4

About 3-(4-methylphenyl)-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

3-(4-methylphenyl)-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 136896290) has the molecular formula C20H22N4O2S3 and a molecular weight of 446.62 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID136896290
Molecular FormulaC20H22N4O2S3
Molecular Weight446.62 g/mol
Exact Mass446.09
IUPAC Name3-(4-methylphenyl)-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)N4CCCC[C@H]4C)nc32)cc1
InChIInChI=1S/C20H22N4O2S3/c1-12-6-8-14(9-7-12)24-17-16(29-20(24)27)18(26)22-19(21-17)28-11-15(25)23-10-4-3-5-13(23)2/h6-9,13H,3-5,10-11H2,1-2H3,(H,21,22,26)/t13-/m1/s1
InChIKeyRRUMNNQRZDMOJC-CYBMUJFWSA-N
XLogP4.31
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(4-methylphenyl)-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 136896290) is 3-(4-methylphenyl)-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(4-methylphenyl)-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(4-methylphenyl)-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is Cc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)N4CCCC[C@H]4C)nc32)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is RRUMNNQRZDMOJC-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22N4O2S3/c1-12-6-8-14(9-7-12)24-17-16(29-20(24)27)18(26)22-19(21-17)28-11-15(25)23-10-4-3-5-13(23)2/h6-9,13H,3-5,10-11H2,1-2H3,(H,21,22,26)/t13-/m1/s1.
What are the key properties of 3-(4-methylphenyl)-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3-(4-methylphenyl)-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 446.62 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 136896290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).