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

C23H27N7O2S — CID 10162005

IUPAC4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]butan-1-one
SMILESCCc1cc2c(N3CCCN(C(=O)CCCOn4nnc5ccccc54)CC3)ncnc2s1
InChIInChI=1S/C23H27N7O2S/c1-2-17-15-18-22(24-16-25-23(18)33-17)29-11-6-10-28(12-13-29)21(31)9-5-14-32-30-20-8-4-3-7-19(20)26-27-30/h3-4,7-8,15-16H,2,5-6,9-14H2,1H3
InChIKeySTSHOJIPHGXMAL-UHFFFAOYSA-N
MW465.58 g/mol
LogP2.95
Rot. Bonds7

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

4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 10162005) has the molecular formula C23H27N7O2S and a molecular weight of 465.58 g/mol. Its IUPAC name is 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID10162005
Molecular FormulaC23H27N7O2S
Molecular Weight465.58 g/mol
Exact Mass465.19
IUPAC Name4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]butan-1-one
SMILESCCc1cc2c(N3CCCN(C(=O)CCCOn4nnc5ccccc54)CC3)ncnc2s1
InChIInChI=1S/C23H27N7O2S/c1-2-17-15-18-22(24-16-25-23(18)33-17)29-11-6-10-28(12-13-29)21(31)9-5-14-32-30-20-8-4-3-7-19(20)26-27-30/h3-4,7-8,15-16H,2,5-6,9-14H2,1H3
InChIKeySTSHOJIPHGXMAL-UHFFFAOYSA-N
XLogP2.95
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 52.95
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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Related Compounds

4-(Benzotriazol-1-yloxy)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 21062741
4-[(Buta-1,3-dien-2-yldiazenyl)-prop-2-enylamino]oxy-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;ethane
CID 142220558
4-[(Buta-1,3-dien-2-yldiazenyl)-prop-2-enylamino]oxy-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 142220559
4-(Benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 10114918
4-(Benzotriazol-1-yloxy)-1-[4-(6-nitrothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 10276803
2-[3-(Benzotriazol-1-yl)piperidin-1-yl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 10278112
1-[4-(2-Amino-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one
CID 10298642
[(1R,3S)-3-(benzotriazol-1-ylmethyl)cyclohexyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 10300018
1-[4-(2-Acetyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one
CID 21062610
4-[4-[4-(Benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxamide
CID 21062675
2-(Benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 21062679
4-(Benzotriazol-1-yloxy)-1-[3-benzyl-4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 21062734

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]butan-1-one (CID 10162005) is 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]butan-1-one is CCc1cc2c(N3CCCN(C(=O)CCCOn4nnc5ccccc54)CC3)ncnc2s1.
What is the InChIKey of 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is STSHOJIPHGXMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2S/c1-2-17-15-18-22(24-16-25-23(18)33-17)29-11-6-10-28(12-13-29)21(31)9-5-14-32-30-20-8-4-3-7-19(20)26-27-30/h3-4,7-8,15-16H,2,5-6,9-14H2,1H3.
What are the key properties of 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]butan-1-one?
4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 465.58 g/mol, XLogP of 2.95, 7 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-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 10162005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).