4-(azepan-1-yl)-N-(2-methoxyethyl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide

C21H27N3O4S — CID 18121935

IUPAC4-(azepan-1-yl)-N-(2-methoxyethyl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide
SMILESCOCCN(Cc1cccs1)C(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H27N3O4S/c1-28-13-12-23(16-18-7-6-14-29-18)21(25)17-8-9-19(20(15-17)24(26)27)22-10-4-2-3-5-11-22/h6-9,14-15H,2-5,10-13,16H2,1H3
InChIKeyVMOUAZKUECFPIV-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.33
Rot. Bonds8

About 4-(azepan-1-yl)-N-(2-methoxyethyl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide

4-(azepan-1-yl)-N-(2-methoxyethyl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 18121935) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-(2-methoxyethyl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-(2-methoxyethyl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide
PubChem CID18121935
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name4-(azepan-1-yl)-N-(2-methoxyethyl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide
SMILESCOCCN(Cc1cccs1)C(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H27N3O4S/c1-28-13-12-23(16-18-7-6-14-29-18)21(25)17-8-9-19(20(15-17)24(26)27)22-10-4-2-3-5-11-22/h6-9,14-15H,2-5,10-13,16H2,1H3
InChIKeyVMOUAZKUECFPIV-UHFFFAOYSA-N
XLogP4.33
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.33
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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Related Compounds

N-(2-methoxyethyl)-3-nitro-4-piperidin-1-yl-N-(thiophen-2-ylmethyl)benzamide
CID 18121936
4-methoxy-N-(2-methoxyethyl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 17438424
4-(3-methylpiperidin-1-yl)-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide
CID 16960919
3-bromo-N-(2-methoxyethyl)-4-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 79460854
methyl 4-[methyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]butanoate
CID 134033381
4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-nitrobenzamide
CID 25332950
2-[benzyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]acetic acid
CID 119196821
N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 31326875
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7781896
4-(azepan-1-yl)-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitrobenzamide
CID 7494622
N-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 37429795
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-(2-methoxyethyl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of 4-(azepan-1-yl)-N-(2-methoxyethyl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide (CID 18121935) is 4-(azepan-1-yl)-N-(2-methoxyethyl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 4-(azepan-1-yl)-N-(2-methoxyethyl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for 4-(azepan-1-yl)-N-(2-methoxyethyl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide is COCCN(Cc1cccs1)C(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(azepan-1-yl)-N-(2-methoxyethyl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is VMOUAZKUECFPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-28-13-12-23(16-18-7-6-14-29-18)21(25)17-8-9-19(20(15-17)24(26)27)22-10-4-2-3-5-11-22/h6-9,14-15H,2-5,10-13,16H2,1H3.
What are the key properties of 4-(azepan-1-yl)-N-(2-methoxyethyl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide?
4-(azepan-1-yl)-N-(2-methoxyethyl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 417.53 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-(2-methoxyethyl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 18121935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).