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

C23H23FN4O3S — CID 123393444

IUPAC3-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]benzoic acid
SMILESNCC1CCN(c2c(F)cccc2NC(=O)c2csc(-c3cccc(C(=O)O)c3)n2)CC1
InChIInChI=1S/C23H23FN4O3S/c24-17-5-2-6-18(20(17)28-9-7-14(12-25)8-10-28)26-21(29)19-13-32-22(27-19)15-3-1-4-16(11-15)23(30)31/h1-6,11,13-14H,7-10,12,25H2,(H,26,29)(H,30,31)
InChIKeyFTCLFOXIGUYVLL-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.07
Rot. Bonds6

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

3-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]benzoic acid (PubChem CID 123393444) has the molecular formula C23H23FN4O3S and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]benzoic acid
PubChem CID123393444
Molecular FormulaC23H23FN4O3S
Molecular Weight454.53 g/mol
Exact Mass454.15
IUPAC Name3-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]benzoic acid
SMILESNCC1CCN(c2c(F)cccc2NC(=O)c2csc(-c3cccc(C(=O)O)c3)n2)CC1
InChIInChI=1S/C23H23FN4O3S/c24-17-5-2-6-18(20(17)28-9-7-14(12-25)8-10-28)26-21(29)19-13-32-22(27-19)15-3-1-4-16(11-15)23(30)31/h1-6,11,13-14H,7-10,12,25H2,(H,26,29)(H,30,31)
InChIKeyFTCLFOXIGUYVLL-UHFFFAOYSA-N
XLogP4.07
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 3-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]benzoic acid (CID 123393444) is 3-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 3-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]benzoic acid is NCC1CCN(c2c(F)cccc2NC(=O)c2csc(-c3cccc(C(=O)O)c3)n2)CC1.
What is the InChIKey of 3-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is FTCLFOXIGUYVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3S/c24-17-5-2-6-18(20(17)28-9-7-14(12-25)8-10-28)26-21(29)19-13-32-22(27-19)15-3-1-4-16(11-15)23(30)31/h1-6,11,13-14H,7-10,12,25H2,(H,26,29)(H,30,31).
What are the key properties of 3-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]benzoic acid?
3-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 454.53 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 123393444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).