4-(benzotriazol-1-yloxy)-1-[3-benzyl-4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one

C29H31N7O2S — CID 21062734

IUPAC4-(benzotriazol-1-yloxy)-1-[3-benzyl-4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
SMILESCCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3Cc3ccccc3)ncnc2s1
InChIInChI=1S/C29H31N7O2S/c1-2-23-18-24-28(30-20-31-29(24)39-23)35-15-14-34(19-22(35)17-21-9-4-3-5-10-21)27(37)13-8-16-38-36-26-12-7-6-11-25(26)32-33-36/h3-7,9-12,18,20,22H,2,8,13-17,19H2,1H3
InChIKeyHHKJVFJUZCSVRF-UHFFFAOYSA-N
MW541.68 g/mol
LogP4.17
Rot. Bonds9

About 4-(benzotriazol-1-yloxy)-1-[3-benzyl-4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one

4-(benzotriazol-1-yloxy)-1-[3-benzyl-4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one (PubChem CID 21062734) has the molecular formula C29H31N7O2S and a molecular weight of 541.68 g/mol. Its IUPAC name is 4-(benzotriazol-1-yloxy)-1-[3-benzyl-4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(benzotriazol-1-yloxy)-1-[3-benzyl-4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
PubChem CID21062734
Molecular FormulaC29H31N7O2S
Molecular Weight541.68 g/mol
Exact Mass541.23
IUPAC Name4-(benzotriazol-1-yloxy)-1-[3-benzyl-4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
SMILESCCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3Cc3ccccc3)ncnc2s1
InChIInChI=1S/C29H31N7O2S/c1-2-23-18-24-28(30-20-31-29(24)39-23)35-15-14-34(19-22(35)17-21-9-4-3-5-10-21)27(37)13-8-16-38-36-26-12-7-6-11-25(26)32-33-36/h3-7,9-12,18,20,22H,2,8,13-17,19H2,1H3
InChIKeyHHKJVFJUZCSVRF-UHFFFAOYSA-N
XLogP4.17
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.68
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yloxy)-1-[3-benzyl-4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(benzotriazol-1-yloxy)-1-[3-benzyl-4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one (CID 21062734) is 4-(benzotriazol-1-yloxy)-1-[3-benzyl-4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(benzotriazol-1-yloxy)-1-[3-benzyl-4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(benzotriazol-1-yloxy)-1-[3-benzyl-4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one is CCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3Cc3ccccc3)ncnc2s1.
What is the InChIKey of 4-(benzotriazol-1-yloxy)-1-[3-benzyl-4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one?
The InChIKey is HHKJVFJUZCSVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O2S/c1-2-23-18-24-28(30-20-31-29(24)39-23)35-15-14-34(19-22(35)17-21-9-4-3-5-10-21)27(37)13-8-16-38-36-26-12-7-6-11-25(26)32-33-36/h3-7,9-12,18,20,22H,2,8,13-17,19H2,1H3.
What are the key properties of 4-(benzotriazol-1-yloxy)-1-[3-benzyl-4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one?
4-(benzotriazol-1-yloxy)-1-[3-benzyl-4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one has a molecular weight of 541.68 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-yloxy)-1-[3-benzyl-4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 21062734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).