4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxamide

C23H26N8O3S — CID 21062675

IUPAC4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxamide
SMILESCCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3)nc(C(N)=O)nc2s1
InChIInChI=1S/C23H26N8O3S/c1-2-15-14-16-22(25-21(20(24)33)26-23(16)35-15)30-11-9-29(10-12-30)19(32)8-5-13-34-31-18-7-4-3-6-17(18)27-28-31/h3-4,6-7,14H,2,5,8-13H2,1H3,(H2,24,33)
InChIKeyALLNDTGYBPOSTH-UHFFFAOYSA-N
MW494.58 g/mol
LogP1.65
Rot. Bonds8

About 4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxamide

4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxamide (PubChem CID 21062675) has the molecular formula C23H26N8O3S and a molecular weight of 494.58 g/mol. Its IUPAC name is 4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxamide
PubChem CID21062675
Molecular FormulaC23H26N8O3S
Molecular Weight494.58 g/mol
Exact Mass494.18
IUPAC Name4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxamide
SMILESCCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3)nc(C(N)=O)nc2s1
InChIInChI=1S/C23H26N8O3S/c1-2-15-14-16-22(25-21(20(24)33)26-23(16)35-15)30-11-9-29(10-12-30)19(32)8-5-13-34-31-18-7-4-3-6-17(18)27-28-31/h3-4,6-7,14H,2,5,8-13H2,1H3,(H2,24,33)
InChIKeyALLNDTGYBPOSTH-UHFFFAOYSA-N
XLogP1.65
TPSA132.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxamide?
The IUPAC name of 4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxamide (CID 21062675) is 4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxamide.
What is the SMILES notation for 4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxamide?
The canonical SMILES for 4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxamide is CCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3)nc(C(N)=O)nc2s1.
What is the InChIKey of 4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxamide?
The InChIKey is ALLNDTGYBPOSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O3S/c1-2-15-14-16-22(25-21(20(24)33)26-23(16)35-15)30-11-9-29(10-12-30)19(32)8-5-13-34-31-18-7-4-3-6-17(18)27-28-31/h3-4,6-7,14H,2,5,8-13H2,1H3,(H2,24,33).
What are the key properties of 4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxamide?
4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 494.58 g/mol, XLogP of 1.65, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 21062675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).