6-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylic acid

C22H22FN5O3S — CID 123689906

IUPAC6-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylic acid
SMILESNCC1CCN(c2c(F)cccc2NC(=O)c2csc(-c3cccc(C(=O)O)n3)n2)CC1
InChIInChI=1S/C22H22FN5O3S/c23-14-3-1-4-15(19(14)28-9-7-13(11-24)8-10-28)26-20(29)18-12-32-21(27-18)16-5-2-6-17(25-16)22(30)31/h1-6,12-13H,7-11,24H2,(H,26,29)(H,30,31)
InChIKeyIJUWBIQJBVYSOS-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.47
Rot. Bonds6

About 6-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylic acid

6-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylic acid (PubChem CID 123689906) has the molecular formula C22H22FN5O3S and a molecular weight of 455.52 g/mol. Its IUPAC name is 6-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylic acid
PubChem CID123689906
Molecular FormulaC22H22FN5O3S
Molecular Weight455.52 g/mol
Exact Mass455.14
IUPAC Name6-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylic acid
SMILESNCC1CCN(c2c(F)cccc2NC(=O)c2csc(-c3cccc(C(=O)O)n3)n2)CC1
InChIInChI=1S/C22H22FN5O3S/c23-14-3-1-4-15(19(14)28-9-7-13(11-24)8-10-28)26-20(29)18-12-32-21(27-18)16-5-2-6-17(25-16)22(30)31/h1-6,12-13H,7-11,24H2,(H,26,29)(H,30,31)
InChIKeyIJUWBIQJBVYSOS-UHFFFAOYSA-N
XLogP3.47
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylic acid with MolForge

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Related Compounds

Methyl 3-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]benzoate
CID 56967702
5-[4-[[2-[4-(Aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-carboxylic acid
CID 56967770
Methyl 4-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylate
CID 56967827
Methyl 6-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylate
CID 56967828
2-[4-[[2-[4-(Aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-carboxylic acid
CID 67514660
4-[4-[[2-[4-(Aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylic acid
CID 67517868
3-[4-[[2-[4-(Aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]benzoic acid
CID 123393444
6-[1-[4-(Trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]pyridine-2-carboxylic acid
CID 119187058
6-[3-[4-(Trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyridine-2-carboxylic acid
CID 121918725
6-[4-[[2-(4-Fluorophenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 122053558
5-[3-({[(4-Ethyl-1,3-thiazol-2-yl)methyl]amino}carbonyl)-5-fluorophenyl]-2-pyridinecarboxylic acid
CID 170511667
6-[3-Fluoro-5-({[2-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}carbonyl)phenyl]-2-pyridinecarboxylic acid
CID 170513036

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylic acid (CID 123689906) is 6-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylic acid is NCC1CCN(c2c(F)cccc2NC(=O)c2csc(-c3cccc(C(=O)O)n3)n2)CC1.
What is the InChIKey of 6-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylic acid?
The InChIKey is IJUWBIQJBVYSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3S/c23-14-3-1-4-15(19(14)28-9-7-13(11-24)8-10-28)26-20(29)18-12-32-21(27-18)16-5-2-6-17(25-16)22(30)31/h1-6,12-13H,7-11,24H2,(H,26,29)(H,30,31).
What are the key properties of 6-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylic acid?
6-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylic acid has a molecular weight of 455.52 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 123689906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).