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

C33H33N5O6S — CID 22669207

IUPAC2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]phenoxy]acetic acid
SMILESCC(=O)Nc1nc(C(Cc2ccc(OCC(=O)O)cc2)NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)cs1
InChIInChI=1S/C33H33N5O6S/c1-20(39)34-33-37-28(19-45-33)26(15-21-7-10-25(11-8-21)44-18-30(40)41)36-32(42)22-9-12-29-27(16-22)35-31(23-13-14-43-17-23)38(29)24-5-3-2-4-6-24/h7-14,16-17,19,24,26H,2-6,15,18H2,1H3,(H,36,42)(H,40,41)(H,34,37,39)
InChIKeyILUGTLDEONUJGZ-UHFFFAOYSA-N
MW627.72 g/mol
LogP6.39
Rot. Bonds11

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

2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]phenoxy]acetic acid (PubChem CID 22669207) has the molecular formula C33H33N5O6S and a molecular weight of 627.72 g/mol. Its IUPAC name is 2-[4-[2-(2-acetamido-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-acetamido-1,3-thiazol-4-yl)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]phenoxy]acetic acid
PubChem CID22669207
Molecular FormulaC33H33N5O6S
Molecular Weight627.72 g/mol
Exact Mass627.22
IUPAC Name2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]phenoxy]acetic acid
SMILESCC(=O)Nc1nc(C(Cc2ccc(OCC(=O)O)cc2)NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)cs1
InChIInChI=1S/C33H33N5O6S/c1-20(39)34-33-37-28(19-45-33)26(15-21-7-10-25(11-8-21)44-18-30(40)41)36-32(42)22-9-12-29-27(16-22)35-31(23-13-14-43-17-23)38(29)24-5-3-2-4-6-24/h7-14,16-17,19,24,26H,2-6,15,18H2,1H3,(H,36,42)(H,40,41)(H,34,37,39)
InChIKeyILUGTLDEONUJGZ-UHFFFAOYSA-N
XLogP6.39
TPSA148.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.72
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-acetamido-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-acetamido-1,3-thiazol-4-yl)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]phenoxy]acetic acid (CID 22669207) is 2-[4-[2-(2-acetamido-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-acetamido-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-acetamido-1,3-thiazol-4-yl)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]phenoxy]acetic acid is CC(=O)Nc1nc(C(Cc2ccc(OCC(=O)O)cc2)NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)cs1.
What is the InChIKey of 2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]phenoxy]acetic acid?
The InChIKey is ILUGTLDEONUJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O6S/c1-20(39)34-33-37-28(19-45-33)26(15-21-7-10-25(11-8-21)44-18-30(40)41)36-32(42)22-9-12-29-27(16-22)35-31(23-13-14-43-17-23)38(29)24-5-3-2-4-6-24/h7-14,16-17,19,24,26H,2-6,15,18H2,1H3,(H,36,42)(H,40,41)(H,34,37,39).
What are the key properties of 2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]phenoxy]acetic acid?
2-[4-[2-(2-acetamido-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 627.72 g/mol, XLogP of 6.39, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-acetamido-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 22669207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).