2-[4-[4-[6-[(2,6-difluorophenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid

C27H25F2N3O3S — CID 71696317

IUPAC2-[4-[4-[6-[(2,6-difluorophenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3cn4cc(C(=O)NCc5c(F)cccc5F)nc4s3)cc2)CC1
InChIInChI=1S/C27H25F2N3O3S/c28-21-2-1-3-22(29)20(21)13-30-26(35)23-14-32-15-24(36-27(32)31-23)19-10-8-18(9-11-19)17-6-4-16(5-7-17)12-25(33)34/h1-3,8-11,14-17H,4-7,12-13H2,(H,30,35)(H,33,34)
InChIKeyRAGHVWYJOOHBAR-UHFFFAOYSA-N
MW509.58 g/mol
LogP6.02
Rot. Bonds7

About 2-[4-[4-[6-[(2,6-difluorophenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[6-[(2,6-difluorophenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 71696317) has the molecular formula C27H25F2N3O3S and a molecular weight of 509.58 g/mol. Its IUPAC name is 2-[4-[4-[6-[(2,6-difluorophenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[6-[(2,6-difluorophenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid
PubChem CID71696317
Molecular FormulaC27H25F2N3O3S
Molecular Weight509.58 g/mol
Exact Mass509.16
IUPAC Name2-[4-[4-[6-[(2,6-difluorophenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3cn4cc(C(=O)NCc5c(F)cccc5F)nc4s3)cc2)CC1
InChIInChI=1S/C27H25F2N3O3S/c28-21-2-1-3-22(29)20(21)13-30-26(35)23-14-32-15-24(36-27(32)31-23)19-10-8-18(9-11-19)17-6-4-16(5-7-17)12-25(33)34/h1-3,8-11,14-17H,4-7,12-13H2,(H,30,35)(H,33,34)
InChIKeyRAGHVWYJOOHBAR-UHFFFAOYSA-N
XLogP6.02
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.58
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[6-[(2,6-difluorophenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[6-[(2,6-difluorophenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid (CID 71696317) is 2-[4-[4-[6-[(2,6-difluorophenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[6-[(2,6-difluorophenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[6-[(2,6-difluorophenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3cn4cc(C(=O)NCc5c(F)cccc5F)nc4s3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[6-[(2,6-difluorophenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is RAGHVWYJOOHBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O3S/c28-21-2-1-3-22(29)20(21)13-30-26(35)23-14-32-15-24(36-27(32)31-23)19-10-8-18(9-11-19)17-6-4-16(5-7-17)12-25(33)34/h1-3,8-11,14-17H,4-7,12-13H2,(H,30,35)(H,33,34).
What are the key properties of 2-[4-[4-[6-[(2,6-difluorophenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[6-[(2,6-difluorophenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 509.58 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[6-[(2,6-difluorophenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 71696317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).