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

C23H23N5O2S2 — CID 112814732

IUPAC[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESCc1noc(C)c1CSc1ccccc1C(=O)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C23H23N5O2S2/c1-15-19(16(2)30-26-15)13-32-20-6-4-3-5-17(20)23(29)28-10-8-27(9-11-28)21-18-7-12-31-22(18)25-14-24-21/h3-7,12,14H,8-11,13H2,1-2H3
InChIKeyAPFYTJAJSKOQDL-UHFFFAOYSA-N
MW465.60 g/mol
LogP4.55
Rot. Bonds5

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

[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone (PubChem CID 112814732) has the molecular formula C23H23N5O2S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-(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]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
PubChem CID112814732
Molecular FormulaC23H23N5O2S2
Molecular Weight465.60 g/mol
Exact Mass465.13
IUPAC Name[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESCc1noc(C)c1CSc1ccccc1C(=O)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C23H23N5O2S2/c1-15-19(16(2)30-26-15)13-32-20-6-4-3-5-17(20)23(29)28-10-8-27(9-11-28)21-18-7-12-31-22(18)25-14-24-21/h3-7,12,14H,8-11,13H2,1-2H3
InChIKeyAPFYTJAJSKOQDL-UHFFFAOYSA-N
XLogP4.55
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-(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]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone (CID 112814732) is [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-(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]phenyl]-(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]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone is Cc1noc(C)c1CSc1ccccc1C(=O)N1CCN(c2ncnc3sccc23)CC1.
What is the InChIKey of [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The InChIKey is APFYTJAJSKOQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S2/c1-15-19(16(2)30-26-15)13-32-20-6-4-3-5-17(20)23(29)28-10-8-27(9-11-28)21-18-7-12-31-22(18)25-14-24-21/h3-7,12,14H,8-11,13H2,1-2H3.
What are the key properties of [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone has a molecular weight of 465.60 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 112814732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).