N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide chloride

C23H21ClFN5O2 — CID 136821931

IUPACN-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide chloride
SMILESCc1onc(-c2ccccc2)c1C(=O)Nc1ccc(NCc2ccc(F)cc2)[nH+]c1N.[Cl-]
InChIInChI=1S/C23H20FN5O2.ClH/c1-14-20(21(29-31-14)16-5-3-2-4-6-16)23(30)27-18-11-12-19(28-22(18)25)26-13-15-7-9-17(24)10-8-15;/h2-12H,13H2,1H3,(H,27,30)(H3,25,26,28);1H
InChIKeyKCGQVXAZLPZXKY-UHFFFAOYSA-N
MW453.91 g/mol
LogP1.05
Rot. Bonds6

About N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide chloride

N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide chloride (PubChem CID 136821931) has the molecular formula C23H21ClFN5O2 and a molecular weight of 453.91 g/mol. Its IUPAC name is N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide chloride.

Molecular Properties

Compound NameN-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide chloride
PubChem CID136821931
Molecular FormulaC23H21ClFN5O2
Molecular Weight453.91 g/mol
Exact Mass453.14
IUPAC NameN-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide chloride
SMILESCc1onc(-c2ccccc2)c1C(=O)Nc1ccc(NCc2ccc(F)cc2)[nH+]c1N.[Cl-]
InChIInChI=1S/C23H20FN5O2.ClH/c1-14-20(21(29-31-14)16-5-3-2-4-6-16)23(30)27-18-11-12-19(28-22(18)25)26-13-15-7-9-17(24)10-8-15;/h2-12H,13H2,1H3,(H,27,30)(H3,25,26,28);1H
InChIKeyKCGQVXAZLPZXKY-UHFFFAOYSA-N
XLogP1.05
TPSA107.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide chloride
CID 136821923
N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]benzamide chloride
CID 136821796
N-benzyl-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 50805807
ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]carbamate
CID 25271804
N-[2-(4-fluorophenyl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 831462
N-[3-[(4-fluorophenyl)methoxy]phenyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 34608313
N-[6-[4-(aminomethyl)phenyl]-2-methoxy-3-pyridinyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 166108645
N-(3-chloro-2-fluorophenyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 26897303
5-methyl-3-phenyl-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
CID 1223086
3-(4-fluorophenyl)-5-methyl-N-(naphthalen-2-ylmethyl)-1,2-oxazole-4-carboxamide
CID 75402959
N-[6-(6-aminopyridazin-3-yl)-2-methoxy-3-pyridinyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 166108868
5-methyl-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-phenyl-1,2-oxazole-4-carboxamide
CID 35365084

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide chloride?
The IUPAC name of N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide chloride (CID 136821931) is N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide chloride.
What is the SMILES notation for N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide chloride?
The canonical SMILES for N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide chloride is Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(NCc2ccc(F)cc2)[nH+]c1N.[Cl-].
What is the InChIKey of N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide chloride?
The InChIKey is KCGQVXAZLPZXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2.ClH/c1-14-20(21(29-31-14)16-5-3-2-4-6-16)23(30)27-18-11-12-19(28-22(18)25)26-13-15-7-9-17(24)10-8-15;/h2-12H,13H2,1H3,(H,27,30)(H3,25,26,28);1H.
What are the key properties of N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide chloride?
N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide chloride has a molecular weight of 453.91 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide chloride is sourced from PubChem (CID 136821931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).