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

C22H22FN5O3S — CID 67517868

IUPAC4-[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(-c3ccnc(C(=O)O)c3)n2)CC1
InChIInChI=1S/C22H22FN5O3S/c23-15-2-1-3-16(19(15)28-8-5-13(11-24)6-9-28)26-20(29)18-12-32-21(27-18)14-4-7-25-17(10-14)22(30)31/h1-4,7,10,12-13H,5-6,8-9,11,24H2,(H,26,29)(H,30,31)
InChIKeyTXKXROGFIGFXHO-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.47
Rot. Bonds6

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

4-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylic acid (PubChem CID 67517868) has the molecular formula C22H22FN5O3S and a molecular weight of 455.52 g/mol. Its IUPAC name is 4-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylic acid
PubChem CID67517868
Molecular FormulaC22H22FN5O3S
Molecular Weight455.52 g/mol
Exact Mass455.14
IUPAC Name4-[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(-c3ccnc(C(=O)O)c3)n2)CC1
InChIInChI=1S/C22H22FN5O3S/c23-15-2-1-3-16(19(15)28-8-5-13(11-24)6-9-28)26-20(29)18-12-32-21(27-18)14-4-7-25-17(10-14)22(30)31/h1-4,7,10,12-13H,5-6,8-9,11,24H2,(H,26,29)(H,30,31)
InChIKeyTXKXROGFIGFXHO-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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylic acid (CID 67517868) is 4-[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 4-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[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(-c3ccnc(C(=O)O)c3)n2)CC1.
What is the InChIKey of 4-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylic acid?
The InChIKey is TXKXROGFIGFXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3S/c23-15-2-1-3-16(19(15)28-8-5-13(11-24)6-9-28)26-20(29)18-12-32-21(27-18)14-4-7-25-17(10-14)22(30)31/h1-4,7,10,12-13H,5-6,8-9,11,24H2,(H,26,29)(H,30,31).
What are the key properties of 4-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylic acid?
4-[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 4-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 67517868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).