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

C22H22N6O2S2 — CID 112815441

IUPAC[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESCc1noc(C)c1CSc1ncccc1C(=O)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C22H22N6O2S2/c1-14-18(15(2)30-26-14)12-32-21-17(4-3-6-23-21)22(29)28-9-7-27(8-10-28)19-16-5-11-31-20(16)25-13-24-19/h3-6,11,13H,7-10,12H2,1-2H3
InChIKeyOACMZBOTOSGEKS-UHFFFAOYSA-N
MW466.59 g/mol
LogP3.95
Rot. Bonds5

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

[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone (PubChem CID 112815441) has the molecular formula C22H22N6O2S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
PubChem CID112815441
Molecular FormulaC22H22N6O2S2
Molecular Weight466.59 g/mol
Exact Mass466.12
IUPAC Name[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESCc1noc(C)c1CSc1ncccc1C(=O)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C22H22N6O2S2/c1-14-18(15(2)30-26-14)12-32-21-17(4-3-6-23-21)22(29)28-9-7-27(8-10-28)19-16-5-11-31-20(16)25-13-24-19/h3-6,11,13H,7-10,12H2,1-2H3
InChIKeyOACMZBOTOSGEKS-UHFFFAOYSA-N
XLogP3.95
TPSA88.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone (CID 112815441) is [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone is Cc1noc(C)c1CSc1ncccc1C(=O)N1CCN(c2ncnc3sccc23)CC1.
What is the InChIKey of [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The InChIKey is OACMZBOTOSGEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S2/c1-14-18(15(2)30-26-14)12-32-21-17(4-3-6-23-21)22(29)28-9-7-27(8-10-28)19-16-5-11-31-20(16)25-13-24-19/h3-6,11,13H,7-10,12H2,1-2H3.
What are the key properties of [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone has a molecular weight of 466.59 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 112815441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).