2-[4-[2-(2-amino-1,3-thiazol-4-yl)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]phenoxy]acetic acid

C31H31N5O5S — CID 22669300

IUPAC2-[4-[2-(2-amino-1,3-thiazol-4-yl)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]phenoxy]acetic acid
SMILESNc1nc(C(Cc2ccc(OCC(=O)O)cc2)NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)cs1
InChIInChI=1S/C31H31N5O5S/c32-31-35-26(18-42-31)24(14-19-6-9-23(10-7-19)41-17-28(37)38)34-30(39)20-8-11-27-25(15-20)33-29(21-12-13-40-16-21)36(27)22-4-2-1-3-5-22/h6-13,15-16,18,22,24H,1-5,14,17H2,(H2,32,35)(H,34,39)(H,37,38)
InChIKeyIYAPAQQZMLBLGK-UHFFFAOYSA-N
MW585.69 g/mol
LogP6.02
Rot. Bonds10

About 2-[4-[2-(2-amino-1,3-thiazol-4-yl)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]phenoxy]acetic acid

2-[4-[2-(2-amino-1,3-thiazol-4-yl)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]phenoxy]acetic acid (PubChem CID 22669300) has the molecular formula C31H31N5O5S and a molecular weight of 585.69 g/mol. Its IUPAC name is 2-[4-[2-(2-amino-1,3-thiazol-4-yl)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(2-amino-1,3-thiazol-4-yl)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]phenoxy]acetic acid
PubChem CID22669300
Molecular FormulaC31H31N5O5S
Molecular Weight585.69 g/mol
Exact Mass585.20
IUPAC Name2-[4-[2-(2-amino-1,3-thiazol-4-yl)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]phenoxy]acetic acid
SMILESNc1nc(C(Cc2ccc(OCC(=O)O)cc2)NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)cs1
InChIInChI=1S/C31H31N5O5S/c32-31-35-26(18-42-31)24(14-19-6-9-23(10-7-19)41-17-28(37)38)34-30(39)20-8-11-27-25(15-20)33-29(21-12-13-40-16-21)36(27)22-4-2-1-3-5-22/h6-13,15-16,18,22,24H,1-5,14,17H2,(H2,32,35)(H,34,39)(H,37,38)
InChIKeyIYAPAQQZMLBLGK-UHFFFAOYSA-N
XLogP6.02
TPSA145.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.69
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[4-[2-(2-amino-1,3-thiazol-4-yl)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-amino-1,3-thiazol-4-yl)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-(2-amino-1,3-thiazol-4-yl)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]phenoxy]acetic acid (CID 22669300) is 2-[4-[2-(2-amino-1,3-thiazol-4-yl)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-(2-amino-1,3-thiazol-4-yl)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-(2-amino-1,3-thiazol-4-yl)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]phenoxy]acetic acid is Nc1nc(C(Cc2ccc(OCC(=O)O)cc2)NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)cs1.
What is the InChIKey of 2-[4-[2-(2-amino-1,3-thiazol-4-yl)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]phenoxy]acetic acid?
The InChIKey is IYAPAQQZMLBLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O5S/c32-31-35-26(18-42-31)24(14-19-6-9-23(10-7-19)41-17-28(37)38)34-30(39)20-8-11-27-25(15-20)33-29(21-12-13-40-16-21)36(27)22-4-2-1-3-5-22/h6-13,15-16,18,22,24H,1-5,14,17H2,(H2,32,35)(H,34,39)(H,37,38).
What are the key properties of 2-[4-[2-(2-amino-1,3-thiazol-4-yl)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]phenoxy]acetic acid?
2-[4-[2-(2-amino-1,3-thiazol-4-yl)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]phenoxy]acetic acid has a molecular weight of 585.69 g/mol, XLogP of 6.02, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-amino-1,3-thiazol-4-yl)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 22669300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).