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

C22H21N5O2S2 — CID 112814684

IUPAC[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESCc1cc(CSc2ccccc2C(=O)N2CCN(c3ncnc4sccc34)CC2)on1
InChIInChI=1S/C22H21N5O2S2/c1-15-12-16(29-25-15)13-31-19-5-3-2-4-17(19)22(28)27-9-7-26(8-10-27)20-18-6-11-30-21(18)24-14-23-20/h2-6,11-12,14H,7-10,13H2,1H3
InChIKeyVWPOHCGTGJQOFM-UHFFFAOYSA-N
MW451.58 g/mol
LogP4.24
Rot. Bonds5

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

[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone (PubChem CID 112814684) has the molecular formula C22H21N5O2S2 and a molecular weight of 451.58 g/mol. Its IUPAC name is [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
PubChem CID112814684
Molecular FormulaC22H21N5O2S2
Molecular Weight451.58 g/mol
Exact Mass451.11
IUPAC Name[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESCc1cc(CSc2ccccc2C(=O)N2CCN(c3ncnc4sccc34)CC2)on1
InChIInChI=1S/C22H21N5O2S2/c1-15-12-16(29-25-15)13-31-19-5-3-2-4-17(19)22(28)27-9-7-26(8-10-27)20-18-6-11-30-21(18)24-14-23-20/h2-6,11-12,14H,7-10,13H2,1H3
InChIKeyVWPOHCGTGJQOFM-UHFFFAOYSA-N
XLogP4.24
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone (CID 112814684) is [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone is Cc1cc(CSc2ccccc2C(=O)N2CCN(c3ncnc4sccc34)CC2)on1.
What is the InChIKey of [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The InChIKey is VWPOHCGTGJQOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S2/c1-15-12-16(29-25-15)13-31-19-5-3-2-4-17(19)22(28)27-9-7-26(8-10-27)20-18-6-11-30-21(18)24-14-23-20/h2-6,11-12,14H,7-10,13H2,1H3.
What are the key properties of [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone has a molecular weight of 451.58 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 112814684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).