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

C30H33N3O3S — CID 71696181

IUPAC2-[4-[4-[6-[(4-propan-2-ylphenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid
SMILESCC(C)c1ccc(CNC(=O)c2cn3cc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)sc3n2)cc1
InChIInChI=1S/C30H33N3O3S/c1-19(2)22-7-5-21(6-8-22)16-31-29(36)26-17-33-18-27(37-30(33)32-26)25-13-11-24(12-14-25)23-9-3-20(4-10-23)15-28(34)35/h5-8,11-14,17-20,23H,3-4,9-10,15-16H2,1-2H3,(H,31,36)(H,34,35)
InChIKeyWYILLPPNXQDBBZ-UHFFFAOYSA-N
MW515.68 g/mol
LogP6.86
Rot. Bonds8

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

2-[4-[4-[6-[(4-propan-2-ylphenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 71696181) has the molecular formula C30H33N3O3S and a molecular weight of 515.68 g/mol. Its IUPAC name is 2-[4-[4-[6-[(4-propan-2-ylphenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[6-[(4-propan-2-ylphenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid
PubChem CID71696181
Molecular FormulaC30H33N3O3S
Molecular Weight515.68 g/mol
Exact Mass515.22
IUPAC Name2-[4-[4-[6-[(4-propan-2-ylphenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid
SMILESCC(C)c1ccc(CNC(=O)c2cn3cc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)sc3n2)cc1
InChIInChI=1S/C30H33N3O3S/c1-19(2)22-7-5-21(6-8-22)16-31-29(36)26-17-33-18-27(37-30(33)32-26)25-13-11-24(12-14-25)23-9-3-20(4-10-23)15-28(34)35/h5-8,11-14,17-20,23H,3-4,9-10,15-16H2,1-2H3,(H,31,36)(H,34,35)
InChIKeyWYILLPPNXQDBBZ-UHFFFAOYSA-N
XLogP6.86
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.68
LogP ≤ 56.86
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-[(4-propan-2-ylphenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[6-[(4-propan-2-ylphenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid (CID 71696181) is 2-[4-[4-[6-[(4-propan-2-ylphenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[6-[(4-propan-2-ylphenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[6-[(4-propan-2-ylphenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid is CC(C)c1ccc(CNC(=O)c2cn3cc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)sc3n2)cc1.
What is the InChIKey of 2-[4-[4-[6-[(4-propan-2-ylphenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is WYILLPPNXQDBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3S/c1-19(2)22-7-5-21(6-8-22)16-31-29(36)26-17-33-18-27(37-30(33)32-26)25-13-11-24(12-14-25)23-9-3-20(4-10-23)15-28(34)35/h5-8,11-14,17-20,23H,3-4,9-10,15-16H2,1-2H3,(H,31,36)(H,34,35).
What are the key properties of 2-[4-[4-[6-[(4-propan-2-ylphenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[6-[(4-propan-2-ylphenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 515.68 g/mol, XLogP of 6.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[6-[(4-propan-2-ylphenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 71696181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).