2-[4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid

C23H23FN4O3S — CID 66609271

IUPAC2-[4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(c2ncc(-c3ccc(NC(=O)Nc4ccccc4F)cc3)s2)CC1
InChIInChI=1S/C23H23FN4O3S/c24-18-3-1-2-4-19(18)27-23(31)26-17-7-5-15(6-8-17)20-13-25-22(32-20)16-9-11-28(12-10-16)14-21(29)30/h1-8,13,16H,9-12,14H2,(H,29,30)(H2,26,27,31)
InChIKeyDWIVGPQPXKTGLK-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.86
Rot. Bonds6

About 2-[4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid

2-[4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid (PubChem CID 66609271) has the molecular formula C23H23FN4O3S and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid
PubChem CID66609271
Molecular FormulaC23H23FN4O3S
Molecular Weight454.53 g/mol
Exact Mass454.15
IUPAC Name2-[4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(c2ncc(-c3ccc(NC(=O)Nc4ccccc4F)cc3)s2)CC1
InChIInChI=1S/C23H23FN4O3S/c24-18-3-1-2-4-19(18)27-23(31)26-17-7-5-15(6-8-17)20-13-25-22(32-20)16-9-11-28(12-10-16)14-21(29)30/h1-8,13,16H,9-12,14H2,(H,29,30)(H2,26,27,31)
InChIKeyDWIVGPQPXKTGLK-UHFFFAOYSA-N
XLogP4.86
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid (CID 66609271) is 2-[4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid is O=C(O)CN1CCC(c2ncc(-c3ccc(NC(=O)Nc4ccccc4F)cc3)s2)CC1.
What is the InChIKey of 2-[4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid?
The InChIKey is DWIVGPQPXKTGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3S/c24-18-3-1-2-4-19(18)27-23(31)26-17-7-5-15(6-8-17)20-13-25-22(32-20)16-9-11-28(12-10-16)14-21(29)30/h1-8,13,16H,9-12,14H2,(H,29,30)(H2,26,27,31).
What are the key properties of 2-[4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid?
2-[4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid has a molecular weight of 454.53 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 66609271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).