4-(5-nitro-6-phenyl-2-pyridinyl)-1,4-thiazepane

C16H17N3O2S — CID 133409700

IUPAC4-(5-nitro-6-phenyl-2-pyridinyl)-1,4-thiazepane
SMILESO=[N+]([O-])c1ccc(N2CCCSCC2)nc1-c1ccccc1
InChIInChI=1S/C16H17N3O2S/c20-19(21)14-7-8-15(18-9-4-11-22-12-10-18)17-16(14)13-5-2-1-3-6-13/h1-3,5-8H,4,9-12H2
InChIKeyOPTCTLUBYJEUSW-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.60
Rot. Bonds3

About 4-(5-nitro-6-phenyl-2-pyridinyl)-1,4-thiazepane

4-(5-nitro-6-phenyl-2-pyridinyl)-1,4-thiazepane (PubChem CID 133409700) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 4-(5-nitro-6-phenyl-2-pyridinyl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(5-nitro-6-phenyl-2-pyridinyl)-1,4-thiazepane
PubChem CID133409700
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name4-(5-nitro-6-phenyl-2-pyridinyl)-1,4-thiazepane
SMILESO=[N+]([O-])c1ccc(N2CCCSCC2)nc1-c1ccccc1
InChIInChI=1S/C16H17N3O2S/c20-19(21)14-7-8-15(18-9-4-11-22-12-10-18)17-16(14)13-5-2-1-3-6-13/h1-3,5-8H,4,9-12H2
InChIKeyOPTCTLUBYJEUSW-UHFFFAOYSA-N
XLogP3.60
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.60
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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Related Compounds

1-methyl-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine
CID 133407191
4-(5-nitro-6-phenyl-2-pyridinyl)morpholine
CID 133407232
2-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]acetamide
CID 133408202
N,N-dimethyl-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine-1-carboxamide
CID 133409262
[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 133409452
1-[(5-chloro-2-pyridinyl)methyl]-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine
CID 133465658
6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitro-2-phenylpyridine
CID 133409043
2-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-N-phenylacetamide
CID 133408645
1,3-dimethyl-5-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]pyrazol-4-amine
CID 133493134
(4-methoxyphenyl)-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methanone
CID 133408833
3-nitro-6-piperidin-1-ylpyridine-2-carbonitrile
CID 133499892
3-methyl-5-[[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methyl]-1,2-oxazole
CID 133408182

Frequently Asked Questions

What is the IUPAC name of 4-(5-nitro-6-phenyl-2-pyridinyl)-1,4-thiazepane?
The IUPAC name of 4-(5-nitro-6-phenyl-2-pyridinyl)-1,4-thiazepane (CID 133409700) is 4-(5-nitro-6-phenyl-2-pyridinyl)-1,4-thiazepane.
What is the SMILES notation for 4-(5-nitro-6-phenyl-2-pyridinyl)-1,4-thiazepane?
The canonical SMILES for 4-(5-nitro-6-phenyl-2-pyridinyl)-1,4-thiazepane is O=[N+]([O-])c1ccc(N2CCCSCC2)nc1-c1ccccc1.
What is the InChIKey of 4-(5-nitro-6-phenyl-2-pyridinyl)-1,4-thiazepane?
The InChIKey is OPTCTLUBYJEUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c20-19(21)14-7-8-15(18-9-4-11-22-12-10-18)17-16(14)13-5-2-1-3-6-13/h1-3,5-8H,4,9-12H2.
What are the key properties of 4-(5-nitro-6-phenyl-2-pyridinyl)-1,4-thiazepane?
4-(5-nitro-6-phenyl-2-pyridinyl)-1,4-thiazepane has a molecular weight of 315.40 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-nitro-6-phenyl-2-pyridinyl)-1,4-thiazepane is sourced from PubChem (CID 133409700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).