2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C27H26N4O2S — CID 55351136

IUPAC2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2c(C)sc3nc(CN4CCC(c5nc6ccccc6o5)CC4)[nH]c(=O)c23)cc1
InChIInChI=1S/C27H26N4O2S/c1-16-7-9-18(10-8-16)23-17(2)34-27-24(23)25(32)29-22(30-27)15-31-13-11-19(12-14-31)26-28-20-5-3-4-6-21(20)33-26/h3-10,19H,11-15H2,1-2H3,(H,29,30,32)
InChIKeyDJTVMYAILWGGPA-UHFFFAOYSA-N
MW470.60 g/mol
LogP5.79
Rot. Bonds4

About 2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 55351136) has the molecular formula C27H26N4O2S and a molecular weight of 470.60 g/mol. Its IUPAC name is 2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID55351136
Molecular FormulaC27H26N4O2S
Molecular Weight470.60 g/mol
Exact Mass470.18
IUPAC Name2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2c(C)sc3nc(CN4CCC(c5nc6ccccc6o5)CC4)[nH]c(=O)c23)cc1
InChIInChI=1S/C27H26N4O2S/c1-16-7-9-18(10-8-16)23-17(2)34-27-24(23)25(32)29-22(30-27)15-31-13-11-19(12-14-31)26-28-20-5-3-4-6-21(20)33-26/h3-10,19H,11-15H2,1-2H3,(H,29,30,32)
InChIKeyDJTVMYAILWGGPA-UHFFFAOYSA-N
XLogP5.79
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 55351136) is 2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2c(C)sc3nc(CN4CCC(c5nc6ccccc6o5)CC4)[nH]c(=O)c23)cc1.
What is the InChIKey of 2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is DJTVMYAILWGGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2S/c1-16-7-9-18(10-8-16)23-17(2)34-27-24(23)25(32)29-22(30-27)15-31-13-11-19(12-14-31)26-28-20-5-3-4-6-21(20)33-26/h3-10,19H,11-15H2,1-2H3,(H,29,30,32).
What are the key properties of 2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 470.60 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55351136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).