6-methyl-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,4-thiazepane 1-oxide

C14H19N3O2S — CID 122139576

IUPAC6-methyl-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,4-thiazepane 1-oxide
SMILESCC1CN(Cc2ccc(-c3ccn[nH]3)o2)CCS(=O)C1
InChIInChI=1S/C14H19N3O2S/c1-11-8-17(6-7-20(18)10-11)9-12-2-3-14(19-12)13-4-5-15-16-13/h2-5,11H,6-10H2,1H3,(H,15,16)
InChIKeyYMUGEUDXZLJFCU-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.87
Rot. Bonds3

About 6-methyl-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,4-thiazepane 1-oxide

6-methyl-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,4-thiazepane 1-oxide (PubChem CID 122139576) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 6-methyl-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name6-methyl-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,4-thiazepane 1-oxide
PubChem CID122139576
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name6-methyl-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,4-thiazepane 1-oxide
SMILESCC1CN(Cc2ccc(-c3ccn[nH]3)o2)CCS(=O)C1
InChIInChI=1S/C14H19N3O2S/c1-11-8-17(6-7-20(18)10-11)9-12-2-3-14(19-12)13-4-5-15-16-13/h2-5,11H,6-10H2,1H3,(H,15,16)
InChIKeyYMUGEUDXZLJFCU-UHFFFAOYSA-N
XLogP1.87
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,4-thiazepane 1-oxide?
The IUPAC name of 6-methyl-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,4-thiazepane 1-oxide (CID 122139576) is 6-methyl-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,4-thiazepane 1-oxide.
What is the SMILES notation for 6-methyl-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,4-thiazepane 1-oxide?
The canonical SMILES for 6-methyl-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,4-thiazepane 1-oxide is CC1CN(Cc2ccc(-c3ccn[nH]3)o2)CCS(=O)C1.
What is the InChIKey of 6-methyl-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,4-thiazepane 1-oxide?
The InChIKey is YMUGEUDXZLJFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-11-8-17(6-7-20(18)10-11)9-12-2-3-14(19-12)13-4-5-15-16-13/h2-5,11H,6-10H2,1H3,(H,15,16).
What are the key properties of 6-methyl-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,4-thiazepane 1-oxide?
6-methyl-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,4-thiazepane 1-oxide has a molecular weight of 293.39 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,4-thiazepane 1-oxide is sourced from PubChem (CID 122139576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).