3-methyl-5-[[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one

C20H21N5O2S — CID 146137726

IUPAC3-methyl-5-[[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one
SMILESCc1cc2c(N3CCN(Cc4ccc5oc(=O)n(C)c5c4)CC3)ncnc2s1
InChIInChI=1S/C20H21N5O2S/c1-13-9-15-18(21-12-22-19(15)28-13)25-7-5-24(6-8-25)11-14-3-4-17-16(10-14)23(2)20(26)27-17/h3-4,9-10,12H,5-8,11H2,1-2H3
InChIKeyXPWKSUGABJMHKD-UHFFFAOYSA-N
MW395.49 g/mol
LogP2.77
Rot. Bonds3

About 3-methyl-5-[[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one

3-methyl-5-[[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one (PubChem CID 146137726) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 3-methyl-5-[[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-5-[[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one
PubChem CID146137726
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name3-methyl-5-[[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one
SMILESCc1cc2c(N3CCN(Cc4ccc5oc(=O)n(C)c5c4)CC3)ncnc2s1
InChIInChI=1S/C20H21N5O2S/c1-13-9-15-18(21-12-22-19(15)28-13)25-7-5-24(6-8-25)11-14-3-4-17-16(10-14)23(2)20(26)27-17/h3-4,9-10,12H,5-8,11H2,1-2H3
InChIKeyXPWKSUGABJMHKD-UHFFFAOYSA-N
XLogP2.77
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-5-[[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one (CID 146137726) is 3-methyl-5-[[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-5-[[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-5-[[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one is Cc1cc2c(N3CCN(Cc4ccc5oc(=O)n(C)c5c4)CC3)ncnc2s1.
What is the InChIKey of 3-methyl-5-[[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one?
The InChIKey is XPWKSUGABJMHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-13-9-15-18(21-12-22-19(15)28-13)25-7-5-24(6-8-25)11-14-3-4-17-16(10-14)23(2)20(26)27-17/h3-4,9-10,12H,5-8,11H2,1-2H3.
What are the key properties of 3-methyl-5-[[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one?
3-methyl-5-[[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one has a molecular weight of 395.49 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 146137726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).