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

C24H29N7O2S — CID 21062735

IUPAC4-(benzotriazol-1-yloxy)-1-[3-ethyl-4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
SMILESCCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3CC)ncnc2s1
InChIInChI=1S/C24H29N7O2S/c1-3-17-15-29(11-12-30(17)23-19-14-18(4-2)34-24(19)26-16-25-23)22(32)10-7-13-33-31-21-9-6-5-8-20(21)27-28-31/h5-6,8-9,14,16-17H,3-4,7,10-13,15H2,1-2H3
InChIKeyXSCZVRIIFREQPJ-UHFFFAOYSA-N
MW479.61 g/mol
LogP3.33
Rot. Bonds8

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

4-(benzotriazol-1-yloxy)-1-[3-ethyl-4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one (PubChem CID 21062735) has the molecular formula C24H29N7O2S and a molecular weight of 479.61 g/mol. Its IUPAC name is 4-(benzotriazol-1-yloxy)-1-[3-ethyl-4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(benzotriazol-1-yloxy)-1-[3-ethyl-4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
PubChem CID21062735
Molecular FormulaC24H29N7O2S
Molecular Weight479.61 g/mol
Exact Mass479.21
IUPAC Name4-(benzotriazol-1-yloxy)-1-[3-ethyl-4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
SMILESCCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3CC)ncnc2s1
InChIInChI=1S/C24H29N7O2S/c1-3-17-15-29(11-12-30(17)23-19-14-18(4-2)34-24(19)26-16-25-23)22(32)10-7-13-33-31-21-9-6-5-8-20(21)27-28-31/h5-6,8-9,14,16-17H,3-4,7,10-13,15H2,1-2H3
InChIKeyXSCZVRIIFREQPJ-UHFFFAOYSA-N
XLogP3.33
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 53.33
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-ethyl-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-ethyl-4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one (CID 21062735) is 4-(benzotriazol-1-yloxy)-1-[3-ethyl-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-ethyl-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-ethyl-4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one is CCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3CC)ncnc2s1.
What is the InChIKey of 4-(benzotriazol-1-yloxy)-1-[3-ethyl-4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one?
The InChIKey is XSCZVRIIFREQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2S/c1-3-17-15-29(11-12-30(17)23-19-14-18(4-2)34-24(19)26-16-25-23)22(32)10-7-13-33-31-21-9-6-5-8-20(21)27-28-31/h5-6,8-9,14,16-17H,3-4,7,10-13,15H2,1-2H3.
What are the key properties of 4-(benzotriazol-1-yloxy)-1-[3-ethyl-4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one?
4-(benzotriazol-1-yloxy)-1-[3-ethyl-4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one has a molecular weight of 479.61 g/mol, XLogP of 3.33, 8 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-ethyl-4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 21062735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).