2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole

C15H17FN4O2S — CID 133272239

IUPAC2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole
SMILESCc1csc(N2CCCN(c3cccc(F)c3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C15H17FN4O2S/c1-11-10-23-15(17-11)19-7-3-6-18(8-9-19)13-5-2-4-12(16)14(13)20(21)22/h2,4-5,10H,3,6-9H2,1H3
InChIKeyXZYSJBGIXVYRRM-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.22
Rot. Bonds3

About 2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole

2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole (PubChem CID 133272239) has the molecular formula C15H17FN4O2S and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole
PubChem CID133272239
Molecular FormulaC15H17FN4O2S
Molecular Weight336.39 g/mol
Exact Mass336.11
IUPAC Name2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole
SMILESCc1csc(N2CCCN(c3cccc(F)c3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C15H17FN4O2S/c1-11-10-23-15(17-11)19-7-3-6-18(8-9-19)13-5-2-4-12(16)14(13)20(21)22/h2,4-5,10H,3,6-9H2,1H3
InChIKeyXZYSJBGIXVYRRM-UHFFFAOYSA-N
XLogP3.22
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole (CID 133272239) is 2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole is Cc1csc(N2CCCN(c3cccc(F)c3[N+](=O)[O-])CC2)n1.
What is the InChIKey of 2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole?
The InChIKey is XZYSJBGIXVYRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O2S/c1-11-10-23-15(17-11)19-7-3-6-18(8-9-19)13-5-2-4-12(16)14(13)20(21)22/h2,4-5,10H,3,6-9H2,1H3.
What are the key properties of 2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole?
2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole has a molecular weight of 336.39 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 133272239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).