5-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-carboxylic acid

C22H22FN5O3S — CID 56967770

IUPAC5-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-carboxylic acid
SMILESNCC1CCN(c2c(F)cccc2NC(=O)c2csc(-c3cncc(C(=O)O)c3)n2)CC1
InChIInChI=1S/C22H22FN5O3S/c23-16-2-1-3-17(19(16)28-6-4-13(9-24)5-7-28)26-20(29)18-12-32-21(27-18)14-8-15(22(30)31)11-25-10-14/h1-3,8,10-13H,4-7,9,24H2,(H,26,29)(H,30,31)
InChIKeyKODJBKPQSLROEO-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.47
Rot. Bonds6

About 5-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-carboxylic acid

5-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-carboxylic acid (PubChem CID 56967770) has the molecular formula C22H22FN5O3S and a molecular weight of 455.52 g/mol. Its IUPAC name is 5-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-carboxylic acid
PubChem CID56967770
Molecular FormulaC22H22FN5O3S
Molecular Weight455.52 g/mol
Exact Mass455.14
IUPAC Name5-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-carboxylic acid
SMILESNCC1CCN(c2c(F)cccc2NC(=O)c2csc(-c3cncc(C(=O)O)c3)n2)CC1
InChIInChI=1S/C22H22FN5O3S/c23-16-2-1-3-17(19(16)28-6-4-13(9-24)5-7-28)26-20(29)18-12-32-21(27-18)14-8-15(22(30)31)11-25-10-14/h1-3,8,10-13H,4-7,9,24H2,(H,26,29)(H,30,31)
InChIKeyKODJBKPQSLROEO-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 5-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

2-[2-oxo-2-[[5-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]-3-pyridinyl]amino]ethyl]benzoic acid
CID 23118470
N-[4-(3-aminopiperidine-1-carbonyl)-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 71262603
N-[4-(4-aminopiperidine-1-carbonyl)-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 71262604
2-(2,6-difluorophenyl)-N-[4-(piperazine-1-carbonyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide
CID 71262739
2-(2,6-difluorophenyl)-N-[4-(4-hydroxypiperidine-1-carbonyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide
CID 71262756
2-[2-[3-[(E)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]pyridine-3-carboxylic acid
CID 44355319
2-({Methyl[(2-phenyl-1,3-thiazol-4-yl)methyl]amino}methyl)nicotinic acid
CID 50968195
2-{[[(2-Isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino]methyl}nicotinic acid
CID 50982721
2-(2,6-difluorophenyl)-N-[3-(piperazine-1-carbonyl)-4-pyridinyl]-1,3-thiazole-4-carboxamide
CID 177371018
N-[3-(4-aminopiperidine-1-carbonyl)-4-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 177371019
N-[3-(3-aminopiperidine-1-carbonyl)-4-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 177371020
2-(2,6-difluorophenyl)-N-[3-(4-hydroxypiperidine-1-carbonyl)-4-pyridinyl]-1,3-thiazole-4-carboxamide
CID 177371022

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-carboxylic acid (CID 56967770) is 5-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-carboxylic acid is NCC1CCN(c2c(F)cccc2NC(=O)c2csc(-c3cncc(C(=O)O)c3)n2)CC1.
What is the InChIKey of 5-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-carboxylic acid?
The InChIKey is KODJBKPQSLROEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3S/c23-16-2-1-3-17(19(16)28-6-4-13(9-24)5-7-28)26-20(29)18-12-32-21(27-18)14-8-15(22(30)31)11-25-10-14/h1-3,8,10-13H,4-7,9,24H2,(H,26,29)(H,30,31).
What are the key properties of 5-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-carboxylic acid?
5-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-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 5-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 56967770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).