1-[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone

C26H28N6OS2 — CID 4665269

IUPAC1-[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone
SMILESO=C(CSc1nccc(-c2cccs2)n1)N1CCCN(Cc2nccn2Cc2ccccc2)CC1
InChIInChI=1S/C26H28N6OS2/c33-25(20-35-26-28-10-9-22(29-26)23-8-4-17-34-23)31-13-5-12-30(15-16-31)19-24-27-11-14-32(24)18-21-6-2-1-3-7-21/h1-4,6-11,14,17H,5,12-13,15-16,18-20H2
InChIKeyGEIOZOFAUGRSFS-UHFFFAOYSA-N
MW504.69 g/mol
LogP4.28
Rot. Bonds8

About 1-[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone

1-[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone (PubChem CID 4665269) has the molecular formula C26H28N6OS2 and a molecular weight of 504.69 g/mol. Its IUPAC name is 1-[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone
PubChem CID4665269
Molecular FormulaC26H28N6OS2
Molecular Weight504.69 g/mol
Exact Mass504.18
IUPAC Name1-[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone
SMILESO=C(CSc1nccc(-c2cccs2)n1)N1CCCN(Cc2nccn2Cc2ccccc2)CC1
InChIInChI=1S/C26H28N6OS2/c33-25(20-35-26-28-10-9-22(29-26)23-8-4-17-34-23)31-13-5-12-30(15-16-31)19-24-27-11-14-32(24)18-21-6-2-1-3-7-21/h1-4,6-11,14,17H,5,12-13,15-16,18-20H2
InChIKeyGEIOZOFAUGRSFS-UHFFFAOYSA-N
XLogP4.28
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.69
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone (CID 4665269) is 1-[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone is O=C(CSc1nccc(-c2cccs2)n1)N1CCCN(Cc2nccn2Cc2ccccc2)CC1.
What is the InChIKey of 1-[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is GEIOZOFAUGRSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6OS2/c33-25(20-35-26-28-10-9-22(29-26)23-8-4-17-34-23)31-13-5-12-30(15-16-31)19-24-27-11-14-32(24)18-21-6-2-1-3-7-21/h1-4,6-11,14,17H,5,12-13,15-16,18-20H2.
What are the key properties of 1-[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone?
1-[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 504.69 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 4665269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).