2-[1-(2-aminoethyl)tetrazol-5-yl]sulfanyl-N-(5-cyclopentyl-3-fluoro-2-pyridinyl)-5-nitrobenzamide

C20H21FN8O3S — CID 170760752

IUPAC2-[1-(2-aminoethyl)tetrazol-5-yl]sulfanyl-N-(5-cyclopentyl-3-fluoro-2-pyridinyl)-5-nitrobenzamide
SMILESNCCn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1ncc(C2CCCC2)cc1F
InChIInChI=1S/C20H21FN8O3S/c21-16-9-13(12-3-1-2-4-12)11-23-18(16)24-19(30)15-10-14(29(31)32)5-6-17(15)33-20-25-26-27-28(20)8-7-22/h5-6,9-12H,1-4,7-8,22H2,(H,23,24,30)
InChIKeyGNHQEEZAWLKNGK-UHFFFAOYSA-N
MW472.51 g/mol
LogP3.14
Rot. Bonds8

About 2-[1-(2-aminoethyl)tetrazol-5-yl]sulfanyl-N-(5-cyclopentyl-3-fluoro-2-pyridinyl)-5-nitrobenzamide

2-[1-(2-aminoethyl)tetrazol-5-yl]sulfanyl-N-(5-cyclopentyl-3-fluoro-2-pyridinyl)-5-nitrobenzamide (PubChem CID 170760752) has the molecular formula C20H21FN8O3S and a molecular weight of 472.51 g/mol. Its IUPAC name is 2-[1-(2-aminoethyl)tetrazol-5-yl]sulfanyl-N-(5-cyclopentyl-3-fluoro-2-pyridinyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-[1-(2-aminoethyl)tetrazol-5-yl]sulfanyl-N-(5-cyclopentyl-3-fluoro-2-pyridinyl)-5-nitrobenzamide
PubChem CID170760752
Molecular FormulaC20H21FN8O3S
Molecular Weight472.51 g/mol
Exact Mass472.14
IUPAC Name2-[1-(2-aminoethyl)tetrazol-5-yl]sulfanyl-N-(5-cyclopentyl-3-fluoro-2-pyridinyl)-5-nitrobenzamide
SMILESNCCn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1ncc(C2CCCC2)cc1F
InChIInChI=1S/C20H21FN8O3S/c21-16-9-13(12-3-1-2-4-12)11-23-18(16)24-19(30)15-10-14(29(31)32)5-6-17(15)33-20-25-26-27-28(20)8-7-22/h5-6,9-12H,1-4,7-8,22H2,(H,23,24,30)
InChIKeyGNHQEEZAWLKNGK-UHFFFAOYSA-N
XLogP3.14
TPSA154.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[1-(2-aminoethyl)tetrazol-5-yl]sulfanyl-N-(5-cyclopentyl-3-fluoro-2-pyridinyl)-5-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-cyclohexylphenyl)-2-[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzamide
CID 170760823
N-[3-fluoro-5-(trifluoromethylsulfanyl)-2-pyridinyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761814
2-cyclopentyl-4-fluoro-5-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzamide
CID 170761002
N-(5-cyclopentylpyrimidin-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide
CID 170761240
N-(4-cyclopentyl-2,6-difluorophenyl)-2-[[4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzamide
CID 170761176
N-(2-cyano-4-cyclopentyl-6-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide
CID 170761851
N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761380
methyl 2-[1-(2-formamidoethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzoate
CID 170761487
N-(4-cyclohexylphenyl)-N-(2-hydroxyethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170760797
N-(4-ethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761785
2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 170761664
N-[4-(1-methylcyclohexyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761395

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-aminoethyl)tetrazol-5-yl]sulfanyl-N-(5-cyclopentyl-3-fluoro-2-pyridinyl)-5-nitrobenzamide?
The IUPAC name of 2-[1-(2-aminoethyl)tetrazol-5-yl]sulfanyl-N-(5-cyclopentyl-3-fluoro-2-pyridinyl)-5-nitrobenzamide (CID 170760752) is 2-[1-(2-aminoethyl)tetrazol-5-yl]sulfanyl-N-(5-cyclopentyl-3-fluoro-2-pyridinyl)-5-nitrobenzamide.
What is the SMILES notation for 2-[1-(2-aminoethyl)tetrazol-5-yl]sulfanyl-N-(5-cyclopentyl-3-fluoro-2-pyridinyl)-5-nitrobenzamide?
The canonical SMILES for 2-[1-(2-aminoethyl)tetrazol-5-yl]sulfanyl-N-(5-cyclopentyl-3-fluoro-2-pyridinyl)-5-nitrobenzamide is NCCn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1ncc(C2CCCC2)cc1F.
What is the InChIKey of 2-[1-(2-aminoethyl)tetrazol-5-yl]sulfanyl-N-(5-cyclopentyl-3-fluoro-2-pyridinyl)-5-nitrobenzamide?
The InChIKey is GNHQEEZAWLKNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN8O3S/c21-16-9-13(12-3-1-2-4-12)11-23-18(16)24-19(30)15-10-14(29(31)32)5-6-17(15)33-20-25-26-27-28(20)8-7-22/h5-6,9-12H,1-4,7-8,22H2,(H,23,24,30).
What are the key properties of 2-[1-(2-aminoethyl)tetrazol-5-yl]sulfanyl-N-(5-cyclopentyl-3-fluoro-2-pyridinyl)-5-nitrobenzamide?
2-[1-(2-aminoethyl)tetrazol-5-yl]sulfanyl-N-(5-cyclopentyl-3-fluoro-2-pyridinyl)-5-nitrobenzamide has a molecular weight of 472.51 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-aminoethyl)tetrazol-5-yl]sulfanyl-N-(5-cyclopentyl-3-fluoro-2-pyridinyl)-5-nitrobenzamide is sourced from PubChem (CID 170760752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).