[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone

C21H20N6O2S2 — CID 112814616

IUPAC[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESCc1cc(CSc2ncccc2C(=O)N2CCN(c3ncnc4sccc34)CC2)no1
InChIInChI=1S/C21H20N6O2S2/c1-14-11-15(25-29-14)12-31-20-17(3-2-5-22-20)21(28)27-8-6-26(7-9-27)18-16-4-10-30-19(16)24-13-23-18/h2-5,10-11,13H,6-9,12H2,1H3
InChIKeyUJOFCOHJKBHTKO-UHFFFAOYSA-N
MW452.57 g/mol
LogP3.64
Rot. Bonds5

About [2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone

[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone (PubChem CID 112814616) has the molecular formula C21H20N6O2S2 and a molecular weight of 452.57 g/mol. Its IUPAC name is [2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
PubChem CID112814616
Molecular FormulaC21H20N6O2S2
Molecular Weight452.57 g/mol
Exact Mass452.11
IUPAC Name[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESCc1cc(CSc2ncccc2C(=O)N2CCN(c3ncnc4sccc34)CC2)no1
InChIInChI=1S/C21H20N6O2S2/c1-14-11-15(25-29-14)12-31-20-17(3-2-5-22-20)21(28)27-8-6-26(7-9-27)18-16-4-10-30-19(16)24-13-23-18/h2-5,10-11,13H,6-9,12H2,1H3
InChIKeyUJOFCOHJKBHTKO-UHFFFAOYSA-N
XLogP3.64
TPSA88.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone (CID 112814616) is [2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone is Cc1cc(CSc2ncccc2C(=O)N2CCN(c3ncnc4sccc34)CC2)no1.
What is the InChIKey of [2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The InChIKey is UJOFCOHJKBHTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S2/c1-14-11-15(25-29-14)12-31-20-17(3-2-5-22-20)21(28)27-8-6-26(7-9-27)18-16-4-10-30-19(16)24-13-23-18/h2-5,10-11,13H,6-9,12H2,1H3.
What are the key properties of [2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone has a molecular weight of 452.57 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 112814616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).