1-[4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]-2-(oxan-3-yl)ethanone

C18H28N4O2S — CID 138806176

IUPAC1-[4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]-2-(oxan-3-yl)ethanone
SMILESCSc1ncc(CN2CCCN(C(=O)CC3CCCOC3)CC2)cn1
InChIInChI=1S/C18H28N4O2S/c1-25-18-19-11-16(12-20-18)13-21-5-3-6-22(8-7-21)17(23)10-15-4-2-9-24-14-15/h11-12,15H,2-10,13-14H2,1H3
InChIKeyCWSPINBENNBNEH-UHFFFAOYSA-N
MW364.52 g/mol
LogP2.05
Rot. Bonds5

About 1-[4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]-2-(oxan-3-yl)ethanone

1-[4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]-2-(oxan-3-yl)ethanone (PubChem CID 138806176) has the molecular formula C18H28N4O2S and a molecular weight of 364.52 g/mol. Its IUPAC name is 1-[4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]-2-(oxan-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]-2-(oxan-3-yl)ethanone
PubChem CID138806176
Molecular FormulaC18H28N4O2S
Molecular Weight364.52 g/mol
Exact Mass364.19
IUPAC Name1-[4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]-2-(oxan-3-yl)ethanone
SMILESCSc1ncc(CN2CCCN(C(=O)CC3CCCOC3)CC2)cn1
InChIInChI=1S/C18H28N4O2S/c1-25-18-19-11-16(12-20-18)13-21-5-3-6-22(8-7-21)17(23)10-15-4-2-9-24-14-15/h11-12,15H,2-10,13-14H2,1H3
InChIKeyCWSPINBENNBNEH-UHFFFAOYSA-N
XLogP2.05
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]-2-(oxan-3-yl)ethanone?
The IUPAC name of 1-[4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]-2-(oxan-3-yl)ethanone (CID 138806176) is 1-[4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]-2-(oxan-3-yl)ethanone.
What is the SMILES notation for 1-[4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]-2-(oxan-3-yl)ethanone?
The canonical SMILES for 1-[4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]-2-(oxan-3-yl)ethanone is CSc1ncc(CN2CCCN(C(=O)CC3CCCOC3)CC2)cn1.
What is the InChIKey of 1-[4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]-2-(oxan-3-yl)ethanone?
The InChIKey is CWSPINBENNBNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2S/c1-25-18-19-11-16(12-20-18)13-21-5-3-6-22(8-7-21)17(23)10-15-4-2-9-24-14-15/h11-12,15H,2-10,13-14H2,1H3.
What are the key properties of 1-[4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]-2-(oxan-3-yl)ethanone?
1-[4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]-2-(oxan-3-yl)ethanone has a molecular weight of 364.52 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]-2-(oxan-3-yl)ethanone is sourced from PubChem (CID 138806176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).