1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

C23H24N4O2S2 — CID 17403432

IUPAC1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCc1nc(SCC(=O)N2CCC(c3nc4ccccc4o3)CC2)c2c(C)c(C)sc2n1
InChIInChI=1S/C23H24N4O2S2/c1-13-14(2)31-23-20(13)22(24-15(3)25-23)30-12-19(28)27-10-8-16(9-11-27)21-26-17-6-4-5-7-18(17)29-21/h4-7,16H,8-12H2,1-3H3
InChIKeyUTIFEXPIGJFZAU-UHFFFAOYSA-N
MW452.61 g/mol
LogP5.26
Rot. Bonds4

About 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 17403432) has the molecular formula C23H24N4O2S2 and a molecular weight of 452.61 g/mol. Its IUPAC name is 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID17403432
Molecular FormulaC23H24N4O2S2
Molecular Weight452.61 g/mol
Exact Mass452.13
IUPAC Name1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCc1nc(SCC(=O)N2CCC(c3nc4ccccc4o3)CC2)c2c(C)c(C)sc2n1
InChIInChI=1S/C23H24N4O2S2/c1-13-14(2)31-23-20(13)22(24-15(3)25-23)30-12-19(28)27-10-8-16(9-11-27)21-26-17-6-4-5-7-18(17)29-21/h4-7,16H,8-12H2,1-3H3
InChIKeyUTIFEXPIGJFZAU-UHFFFAOYSA-N
XLogP5.26
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.61
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (CID 17403432) is 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is Cc1nc(SCC(=O)N2CCC(c3nc4ccccc4o3)CC2)c2c(C)c(C)sc2n1.
What is the InChIKey of 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is UTIFEXPIGJFZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S2/c1-13-14(2)31-23-20(13)22(24-15(3)25-23)30-12-19(28)27-10-8-16(9-11-27)21-26-17-6-4-5-7-18(17)29-21/h4-7,16H,8-12H2,1-3H3.
What are the key properties of 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 452.61 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 17403432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).