3-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide

C23H22FN7O3S — CID 146662346

IUPAC3-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide
SMILESO=C(CCNCCc1nc2c(NCc3ncccc3F)nccc2s1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H22FN7O3S/c24-15-4-3-10-26-17(15)14-28-23-22-19(7-13-27-23)35-21(30-22)9-12-25-11-8-20(32)29-16-5-1-2-6-18(16)31(33)34/h1-7,10,13,25H,8-9,11-12,14H2,(H,27,28)(H,29,32)
InChIKeyGXTRWSDJDFTBMX-UHFFFAOYSA-N
MW495.54 g/mol
LogP3.91
Rot. Bonds11

About 3-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide

3-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide (PubChem CID 146662346) has the molecular formula C23H22FN7O3S and a molecular weight of 495.54 g/mol. Its IUPAC name is 3-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide
PubChem CID146662346
Molecular FormulaC23H22FN7O3S
Molecular Weight495.54 g/mol
Exact Mass495.15
IUPAC Name3-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide
SMILESO=C(CCNCCc1nc2c(NCc3ncccc3F)nccc2s1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H22FN7O3S/c24-15-4-3-10-26-17(15)14-28-23-22-19(7-13-27-23)35-21(30-22)9-12-25-11-8-20(32)29-16-5-1-2-6-18(16)31(33)34/h1-7,10,13,25H,8-9,11-12,14H2,(H,27,28)(H,29,32)
InChIKeyGXTRWSDJDFTBMX-UHFFFAOYSA-N
XLogP3.91
TPSA134.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide 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

3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide
CID 146662520
3-[2-(2-fluorophenyl)ethylamino]-N-quinolin-8-ylpropanamide
CID 109024907
2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine;2-ethenyl-6-nitro-1H-benzimidazole;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;methane
CID 158132185
N-[(3-fluoro-2-pyridinyl)methyl]-2-[1-[3-(2-nitroanilino)-3-oxopropyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
CID 129067037
3-[(2-fluorophenyl)methylamino]-N-quinolin-8-ylpropanamide
CID 109020977
N-[3-(2-nitroanilino)-3-oxopropyl]benzamide
CID 62707198
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
3-chloro-N-(2-nitrophenyl)propanamide
CID 4318991
3-[2-(4-fluorophenyl)ethylamino]-N-quinolin-8-ylpropanamide
CID 109025202
5-chloro-N-(2-nitrophenyl)pentanamide
CID 43699352
[3-(2-aminoanilino)-2-methyl-3-oxopropyl]-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamic acid
CID 146662591
[2-(2-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 5127154

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide?
The IUPAC name of 3-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide (CID 146662346) is 3-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide.
What is the SMILES notation for 3-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide?
The canonical SMILES for 3-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide is O=C(CCNCCc1nc2c(NCc3ncccc3F)nccc2s1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide?
The InChIKey is GXTRWSDJDFTBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O3S/c24-15-4-3-10-26-17(15)14-28-23-22-19(7-13-27-23)35-21(30-22)9-12-25-11-8-20(32)29-16-5-1-2-6-18(16)31(33)34/h1-7,10,13,25H,8-9,11-12,14H2,(H,27,28)(H,29,32).
What are the key properties of 3-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide?
3-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide has a molecular weight of 495.54 g/mol, XLogP of 3.91, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 146662346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).