2-[3-(benzotriazol-1-yl)piperidin-1-yl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone

C25H30N8OS — CID 10278112

IUPAC2-[3-(benzotriazol-1-yl)piperidin-1-yl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCCc1cc2c(N3CCN(C(=O)CN4CCCC(n5nnc6ccccc65)C4)CC3)ncnc2s1
InChIInChI=1S/C25H30N8OS/c1-2-19-14-20-24(26-17-27-25(20)35-19)32-12-10-31(11-13-32)23(34)16-30-9-5-6-18(15-30)33-22-8-4-3-7-21(22)28-29-33/h3-4,7-8,14,17-18H,2,5-6,9-13,15-16H2,1H3
InChIKeyDFFTYCWHEHRYDA-UHFFFAOYSA-N
MW490.64 g/mol
LogP2.98
Rot. Bonds5

About 2-[3-(benzotriazol-1-yl)piperidin-1-yl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone

2-[3-(benzotriazol-1-yl)piperidin-1-yl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 10278112) has the molecular formula C25H30N8OS and a molecular weight of 490.64 g/mol. Its IUPAC name is 2-[3-(benzotriazol-1-yl)piperidin-1-yl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(benzotriazol-1-yl)piperidin-1-yl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID10278112
Molecular FormulaC25H30N8OS
Molecular Weight490.64 g/mol
Exact Mass490.23
IUPAC Name2-[3-(benzotriazol-1-yl)piperidin-1-yl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCCc1cc2c(N3CCN(C(=O)CN4CCCC(n5nnc6ccccc65)C4)CC3)ncnc2s1
InChIInChI=1S/C25H30N8OS/c1-2-19-14-20-24(26-17-27-25(20)35-19)32-12-10-31(11-13-32)23(34)16-30-9-5-6-18(15-30)33-22-8-4-3-7-21(22)28-29-33/h3-4,7-8,14,17-18H,2,5-6,9-13,15-16H2,1H3
InChIKeyDFFTYCWHEHRYDA-UHFFFAOYSA-N
XLogP2.98
TPSA83.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzotriazol-1-yl)piperidin-1-yl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[3-(benzotriazol-1-yl)piperidin-1-yl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone (CID 10278112) is 2-[3-(benzotriazol-1-yl)piperidin-1-yl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3-(benzotriazol-1-yl)piperidin-1-yl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3-(benzotriazol-1-yl)piperidin-1-yl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone is CCc1cc2c(N3CCN(C(=O)CN4CCCC(n5nnc6ccccc65)C4)CC3)ncnc2s1.
What is the InChIKey of 2-[3-(benzotriazol-1-yl)piperidin-1-yl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is DFFTYCWHEHRYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8OS/c1-2-19-14-20-24(26-17-27-25(20)35-19)32-12-10-31(11-13-32)23(34)16-30-9-5-6-18(15-30)33-22-8-4-3-7-21(22)28-29-33/h3-4,7-8,14,17-18H,2,5-6,9-13,15-16H2,1H3.
What are the key properties of 2-[3-(benzotriazol-1-yl)piperidin-1-yl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
2-[3-(benzotriazol-1-yl)piperidin-1-yl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 490.64 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzotriazol-1-yl)piperidin-1-yl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 10278112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).