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

C23H22F2N4O3S — CID 66609356

IUPAC2-[4-[5-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(c2ncc(-c3ccc(NC(=O)Nc4ccc(F)cc4F)cc3)s2)CC1
InChIInChI=1S/C23H22F2N4O3S/c24-16-3-6-19(18(25)11-16)28-23(32)27-17-4-1-14(2-5-17)20-12-26-22(33-20)15-7-9-29(10-8-15)13-21(30)31/h1-6,11-12,15H,7-10,13H2,(H,30,31)(H2,27,28,32)
InChIKeyGEEASSFVJYYTEF-UHFFFAOYSA-N
MW472.52 g/mol
LogP5.00
Rot. Bonds6

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

2-[4-[5-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid (PubChem CID 66609356) has the molecular formula C23H22F2N4O3S and a molecular weight of 472.52 g/mol. Its IUPAC name is 2-[4-[5-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid
PubChem CID66609356
Molecular FormulaC23H22F2N4O3S
Molecular Weight472.52 g/mol
Exact Mass472.14
IUPAC Name2-[4-[5-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(c2ncc(-c3ccc(NC(=O)Nc4ccc(F)cc4F)cc3)s2)CC1
InChIInChI=1S/C23H22F2N4O3S/c24-16-3-6-19(18(25)11-16)28-23(32)27-17-4-1-14(2-5-17)20-12-26-22(33-20)15-7-9-29(10-8-15)13-21(30)31/h1-6,11-12,15H,7-10,13H2,(H,30,31)(H2,27,28,32)
InChIKeyGEEASSFVJYYTEF-UHFFFAOYSA-N
XLogP5.00
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 55.00
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-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[5-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid (CID 66609356) is 2-[4-[5-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[5-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid is O=C(O)CN1CCC(c2ncc(-c3ccc(NC(=O)Nc4ccc(F)cc4F)cc3)s2)CC1.
What is the InChIKey of 2-[4-[5-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid?
The InChIKey is GEEASSFVJYYTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O3S/c24-16-3-6-19(18(25)11-16)28-23(32)27-17-4-1-14(2-5-17)20-12-26-22(33-20)15-7-9-29(10-8-15)13-21(30)31/h1-6,11-12,15H,7-10,13H2,(H,30,31)(H2,27,28,32).
What are the key properties of 2-[4-[5-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid?
2-[4-[5-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid has a molecular weight of 472.52 g/mol, XLogP of 5.00, 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-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 66609356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).