3-nitro-4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]benzamide

C15H17N5O3S — CID 47079011

IUPAC3-nitro-4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]benzamide
SMILESNC(=O)c1ccc(N2CCCN(c3nccs3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17N5O3S/c16-14(21)11-2-3-12(13(10-11)20(22)23)18-5-1-6-19(8-7-18)15-17-4-9-24-15/h2-4,9-10H,1,5-8H2,(H2,16,21)
InChIKeyXXIXZPOPBOREDT-UHFFFAOYSA-N
MW347.40 g/mol
LogP1.87
Rot. Bonds4

About 3-nitro-4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]benzamide

3-nitro-4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]benzamide (PubChem CID 47079011) has the molecular formula C15H17N5O3S and a molecular weight of 347.40 g/mol. Its IUPAC name is 3-nitro-4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]benzamide.

Molecular Properties

Compound Name3-nitro-4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]benzamide
PubChem CID47079011
Molecular FormulaC15H17N5O3S
Molecular Weight347.40 g/mol
Exact Mass347.11
IUPAC Name3-nitro-4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]benzamide
SMILESNC(=O)c1ccc(N2CCCN(c3nccs3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17N5O3S/c16-14(21)11-2-3-12(13(10-11)20(22)23)18-5-1-6-19(8-7-18)15-17-4-9-24-15/h2-4,9-10H,1,5-8H2,(H2,16,21)
InChIKeyXXIXZPOPBOREDT-UHFFFAOYSA-N
XLogP1.87
TPSA105.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide
CID 9311043
3-nitro-4-piperidin-1-yl-N-(1,3-thiazol-2-yl)benzamide
CID 4572034
4-[3-(methylamino)piperidin-1-yl]-3-nitrobenzamide
CID 62547613
3-nitro-4-piperidin-1-yl-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
CID 8795452
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
4-(4-formylpiperidin-1-yl)-3-nitrobenzamide
CID 62664330
4-(3-hydroxyazetidin-1-yl)-3-nitrobenzamide
CID 63282677
4-(4-benzhydrylpiperazin-1-yl)-3-nitrobenzamide
CID 5212328
methyl 5-nitro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoate
CID 36597297
4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 133272250
4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrobenzamide
CID 25337134

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]benzamide?
The IUPAC name of 3-nitro-4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]benzamide (CID 47079011) is 3-nitro-4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]benzamide.
What is the SMILES notation for 3-nitro-4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]benzamide?
The canonical SMILES for 3-nitro-4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]benzamide is NC(=O)c1ccc(N2CCCN(c3nccs3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]benzamide?
The InChIKey is XXIXZPOPBOREDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3S/c16-14(21)11-2-3-12(13(10-11)20(22)23)18-5-1-6-19(8-7-18)15-17-4-9-24-15/h2-4,9-10H,1,5-8H2,(H2,16,21).
What are the key properties of 3-nitro-4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]benzamide?
3-nitro-4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]benzamide has a molecular weight of 347.40 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]benzamide is sourced from PubChem (CID 47079011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).