N-[(3-fluoro-2-pyridinyl)methyl]-2-[1-[3-(2-nitroanilino)-3-oxopropyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide

C23H23FN6O4S — CID 129067037

IUPACN-[(3-fluoro-2-pyridinyl)methyl]-2-[1-[3-(2-nitroanilino)-3-oxopropyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(CCN1CCC(c2nc(C(=O)NCc3ncccc3F)cs2)C1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H23FN6O4S/c24-16-4-3-9-25-18(16)12-26-22(32)19-14-35-23(28-19)15-7-10-29(13-15)11-8-21(31)27-17-5-1-2-6-20(17)30(33)34/h1-6,9,14-15H,7-8,10-13H2,(H,26,32)(H,27,31)
InChIKeyLDLFASYMBXKRFU-UHFFFAOYSA-N
MW498.54 g/mol
LogP3.33
Rot. Bonds9

About N-[(3-fluoro-2-pyridinyl)methyl]-2-[1-[3-(2-nitroanilino)-3-oxopropyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide

N-[(3-fluoro-2-pyridinyl)methyl]-2-[1-[3-(2-nitroanilino)-3-oxopropyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide (PubChem CID 129067037) has the molecular formula C23H23FN6O4S and a molecular weight of 498.54 g/mol. Its IUPAC name is N-[(3-fluoro-2-pyridinyl)methyl]-2-[1-[3-(2-nitroanilino)-3-oxopropyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-fluoro-2-pyridinyl)methyl]-2-[1-[3-(2-nitroanilino)-3-oxopropyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
PubChem CID129067037
Molecular FormulaC23H23FN6O4S
Molecular Weight498.54 g/mol
Exact Mass498.15
IUPAC NameN-[(3-fluoro-2-pyridinyl)methyl]-2-[1-[3-(2-nitroanilino)-3-oxopropyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(CCN1CCC(c2nc(C(=O)NCc3ncccc3F)cs2)C1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H23FN6O4S/c24-16-4-3-9-25-18(16)12-26-22(32)19-14-35-23(28-19)15-7-10-29(13-15)11-8-21(31)27-17-5-1-2-6-20(17)30(33)34/h1-6,9,14-15H,7-8,10-13H2,(H,26,32)(H,27,31)
InChIKeyLDLFASYMBXKRFU-UHFFFAOYSA-N
XLogP3.33
TPSA130.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-(azetidin-3-yl)-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 129052163
N-(5-methyl-2-pyridinyl)-1-[3-(2-nitroanilino)-3-oxopropyl]piperidine-4-carboxamide
CID 55922961
N-[(2-nitrophenyl)methyl]-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3783715
3-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide
CID 146662346
3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide
CID 146662520
2-(azetidin-3-yl)-N-[(3-chloro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
CID 129052425
N-(5-chloro-2-pyridinyl)-1-[3-(2-nitroanilino)-3-oxopropyl]piperidine-3-carboxamide
CID 55995289
N-(2-fluorophenyl)-3-(4-hydroxy-3-methylpiperidin-1-yl)propanamide
CID 114681385
3-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide
CID 14762588
3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide
CID 46518147
2-(4-hydroxypiperidin-1-yl)-N-(2-nitrophenyl)acetamide
CID 31480734
2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3745713

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-2-[1-[3-(2-nitroanilino)-3-oxopropyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-2-[1-[3-(2-nitroanilino)-3-oxopropyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide (CID 129067037) is N-[(3-fluoro-2-pyridinyl)methyl]-2-[1-[3-(2-nitroanilino)-3-oxopropyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(3-fluoro-2-pyridinyl)methyl]-2-[1-[3-(2-nitroanilino)-3-oxopropyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(3-fluoro-2-pyridinyl)methyl]-2-[1-[3-(2-nitroanilino)-3-oxopropyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide is O=C(CCN1CCC(c2nc(C(=O)NCc3ncccc3F)cs2)C1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(3-fluoro-2-pyridinyl)methyl]-2-[1-[3-(2-nitroanilino)-3-oxopropyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is LDLFASYMBXKRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O4S/c24-16-4-3-9-25-18(16)12-26-22(32)19-14-35-23(28-19)15-7-10-29(13-15)11-8-21(31)27-17-5-1-2-6-20(17)30(33)34/h1-6,9,14-15H,7-8,10-13H2,(H,26,32)(H,27,31).
What are the key properties of N-[(3-fluoro-2-pyridinyl)methyl]-2-[1-[3-(2-nitroanilino)-3-oxopropyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide?
N-[(3-fluoro-2-pyridinyl)methyl]-2-[1-[3-(2-nitroanilino)-3-oxopropyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 498.54 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-2-pyridinyl)methyl]-2-[1-[3-(2-nitroanilino)-3-oxopropyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129067037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).