2-(azepan-1-yl)-4-(4-nitrophenyl)-1,3-thiazole

C15H17N3O2S — CID 800616

IUPAC2-(azepan-1-yl)-4-(4-nitrophenyl)-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(-c2csc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C15H17N3O2S/c19-18(20)13-7-5-12(6-8-13)14-11-21-15(16-14)17-9-3-1-2-4-10-17/h5-8,11H,1-4,9-10H2
InChIKeyMBYRHGKOUBURHB-UHFFFAOYSA-N
MW303.39 g/mol
LogP4.10
Rot. Bonds3

About 2-(azepan-1-yl)-4-(4-nitrophenyl)-1,3-thiazole

2-(azepan-1-yl)-4-(4-nitrophenyl)-1,3-thiazole (PubChem CID 800616) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-(4-nitrophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-(4-nitrophenyl)-1,3-thiazole
PubChem CID800616
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name2-(azepan-1-yl)-4-(4-nitrophenyl)-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(-c2csc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C15H17N3O2S/c19-18(20)13-7-5-12(6-8-13)14-11-21-15(16-14)17-9-3-1-2-4-10-17/h5-8,11H,1-4,9-10H2
InChIKeyMBYRHGKOUBURHB-UHFFFAOYSA-N
XLogP4.10
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(azepan-1-yl)-4-(4-nitrophenyl)-1,3-thiazole?
The IUPAC name of 2-(azepan-1-yl)-4-(4-nitrophenyl)-1,3-thiazole (CID 800616) is 2-(azepan-1-yl)-4-(4-nitrophenyl)-1,3-thiazole.
What is the SMILES notation for 2-(azepan-1-yl)-4-(4-nitrophenyl)-1,3-thiazole?
The canonical SMILES for 2-(azepan-1-yl)-4-(4-nitrophenyl)-1,3-thiazole is O=[N+]([O-])c1ccc(-c2csc(N3CCCCCC3)n2)cc1.
What is the InChIKey of 2-(azepan-1-yl)-4-(4-nitrophenyl)-1,3-thiazole?
The InChIKey is MBYRHGKOUBURHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c19-18(20)13-7-5-12(6-8-13)14-11-21-15(16-14)17-9-3-1-2-4-10-17/h5-8,11H,1-4,9-10H2.
What are the key properties of 2-(azepan-1-yl)-4-(4-nitrophenyl)-1,3-thiazole?
2-(azepan-1-yl)-4-(4-nitrophenyl)-1,3-thiazole has a molecular weight of 303.39 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-(4-nitrophenyl)-1,3-thiazole is sourced from PubChem (CID 800616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).