1-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone

C17H22N4O2S — CID 110115324

IUPAC1-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1cc(CC2COCCN(C(=O)Cc3csc(C)n3)C2)ncn1
InChIInChI=1S/C17H22N4O2S/c1-12-5-15(19-11-18-12)6-14-8-21(3-4-23-9-14)17(22)7-16-10-24-13(2)20-16/h5,10-11,14H,3-4,6-9H2,1-2H3
InChIKeyXKNYXDQSZDXCNI-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.81
Rot. Bonds4

About 1-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone

1-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (PubChem CID 110115324) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 1-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
PubChem CID110115324
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name1-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1cc(CC2COCCN(C(=O)Cc3csc(C)n3)C2)ncn1
InChIInChI=1S/C17H22N4O2S/c1-12-5-15(19-11-18-12)6-14-8-21(3-4-23-9-14)17(22)7-16-10-24-13(2)20-16/h5,10-11,14H,3-4,6-9H2,1-2H3
InChIKeyXKNYXDQSZDXCNI-UHFFFAOYSA-N
XLogP1.81
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (CID 110115324) is 1-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is Cc1cc(CC2COCCN(C(=O)Cc3csc(C)n3)C2)ncn1.
What is the InChIKey of 1-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The InChIKey is XKNYXDQSZDXCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-12-5-15(19-11-18-12)6-14-8-21(3-4-23-9-14)17(22)7-16-10-24-13(2)20-16/h5,10-11,14H,3-4,6-9H2,1-2H3.
What are the key properties of 1-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
1-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone has a molecular weight of 346.46 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 110115324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).