3-[5-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)benzoic acid

C28H23Cl2N5O4S — CID 155609953

IUPAC3-[5-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)benzoic acid
SMILESO=C(O)c1cc(CO)cc(-c2nnc(N3CC4C(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4C3)s2)c1
InChIInChI=1S/C28H23Cl2N5O4S/c29-21-8-31-9-22(30)23(21)24-18(25(39-34-24)14-1-2-14)4-3-17-19-10-35(11-20(17)19)28-33-32-26(40-28)15-5-13(12-36)6-16(7-15)27(37)38/h3-9,14,17,19-20,36H,1-2,10-12H2,(H,37,38)/b4-3+
InChIKeyCAFMCUDLFOGSIE-ONEGZZNKSA-N
MW596.50 g/mol
LogP6.03
Rot. Bonds8

About 3-[5-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)benzoic acid

3-[5-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)benzoic acid (PubChem CID 155609953) has the molecular formula C28H23Cl2N5O4S and a molecular weight of 596.50 g/mol. Its IUPAC name is 3-[5-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)benzoic acid.

Molecular Properties

Compound Name3-[5-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)benzoic acid
PubChem CID155609953
Molecular FormulaC28H23Cl2N5O4S
Molecular Weight596.50 g/mol
Exact Mass595.08
IUPAC Name3-[5-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)benzoic acid
SMILESO=C(O)c1cc(CO)cc(-c2nnc(N3CC4C(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4C3)s2)c1
InChIInChI=1S/C28H23Cl2N5O4S/c29-21-8-31-9-22(30)23(21)24-18(25(39-34-24)14-1-2-14)4-3-17-19-10-35(11-20(17)19)28-33-32-26(40-28)15-5-13(12-36)6-16(7-15)27(37)38/h3-9,14,17,19-20,36H,1-2,10-12H2,(H,37,38)/b4-3+
InChIKeyCAFMCUDLFOGSIE-ONEGZZNKSA-N
XLogP6.03
TPSA125.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.50
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[5-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)benzoic acid?
The IUPAC name of 3-[5-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)benzoic acid (CID 155609953) is 3-[5-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)benzoic acid.
What is the SMILES notation for 3-[5-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)benzoic acid?
The canonical SMILES for 3-[5-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)benzoic acid is O=C(O)c1cc(CO)cc(-c2nnc(N3CC4C(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4C3)s2)c1.
What is the InChIKey of 3-[5-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)benzoic acid?
The InChIKey is CAFMCUDLFOGSIE-ONEGZZNKSA-N. The full InChI is InChI=1S/C28H23Cl2N5O4S/c29-21-8-31-9-22(30)23(21)24-18(25(39-34-24)14-1-2-14)4-3-17-19-10-35(11-20(17)19)28-33-32-26(40-28)15-5-13(12-36)6-16(7-15)27(37)38/h3-9,14,17,19-20,36H,1-2,10-12H2,(H,37,38)/b4-3+.
What are the key properties of 3-[5-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)benzoic acid?
3-[5-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)benzoic acid has a molecular weight of 596.50 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)benzoic acid is sourced from PubChem (CID 155609953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).