2-methyl-4-(1,3-thiazol-2-yl)-1,4-oxazepane

C9H14N2OS — CID 131132191

IUPAC2-methyl-4-(1,3-thiazol-2-yl)-1,4-oxazepane
SMILESCC1CN(c2nccs2)CCCO1
InChIInChI=1S/C9H14N2OS/c1-8-7-11(4-2-5-12-8)9-10-3-6-13-9/h3,6,8H,2,4-5,7H2,1H3
InChIKeyLIVCLPZGWSASQE-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.76
Rot. Bonds1

About 2-methyl-4-(1,3-thiazol-2-yl)-1,4-oxazepane

2-methyl-4-(1,3-thiazol-2-yl)-1,4-oxazepane (PubChem CID 131132191) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 2-methyl-4-(1,3-thiazol-2-yl)-1,4-oxazepane.

Molecular Properties

Compound Name2-methyl-4-(1,3-thiazol-2-yl)-1,4-oxazepane
PubChem CID131132191
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name2-methyl-4-(1,3-thiazol-2-yl)-1,4-oxazepane
SMILESCC1CN(c2nccs2)CCCO1
InChIInChI=1S/C9H14N2OS/c1-8-7-11(4-2-5-12-8)9-10-3-6-13-9/h3,6,8H,2,4-5,7H2,1H3
InChIKeyLIVCLPZGWSASQE-UHFFFAOYSA-N
XLogP1.76
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1,3-thiazol-2-yl)-1,4-oxazepane?
The IUPAC name of 2-methyl-4-(1,3-thiazol-2-yl)-1,4-oxazepane (CID 131132191) is 2-methyl-4-(1,3-thiazol-2-yl)-1,4-oxazepane.
What is the SMILES notation for 2-methyl-4-(1,3-thiazol-2-yl)-1,4-oxazepane?
The canonical SMILES for 2-methyl-4-(1,3-thiazol-2-yl)-1,4-oxazepane is CC1CN(c2nccs2)CCCO1.
What is the InChIKey of 2-methyl-4-(1,3-thiazol-2-yl)-1,4-oxazepane?
The InChIKey is LIVCLPZGWSASQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-8-7-11(4-2-5-12-8)9-10-3-6-13-9/h3,6,8H,2,4-5,7H2,1H3.
What are the key properties of 2-methyl-4-(1,3-thiazol-2-yl)-1,4-oxazepane?
2-methyl-4-(1,3-thiazol-2-yl)-1,4-oxazepane has a molecular weight of 198.29 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1,3-thiazol-2-yl)-1,4-oxazepane is sourced from PubChem (CID 131132191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).