3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid

C25H30FNO4S — CID 130184868

IUPAC3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C25H30FNO4S/c26-20-7-22(31-12-25-8-14-3-15(9-25)5-16(4-14)10-25)18(17-1-2-17)6-19(20)23(28)27-13-32-11-21(27)24(29)30/h6-7,14-17,21H,1-5,8-13H2,(H,29,30)
InChIKeyTUXJSQCKVHDFCI-UHFFFAOYSA-N
MW459.58 g/mol
LogP4.90
Rot. Bonds6

About 3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid

3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 130184868) has the molecular formula C25H30FNO4S and a molecular weight of 459.58 g/mol. Its IUPAC name is 3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID130184868
Molecular FormulaC25H30FNO4S
Molecular Weight459.58 g/mol
Exact Mass459.19
IUPAC Name3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C25H30FNO4S/c26-20-7-22(31-12-25-8-14-3-15(9-25)5-16(4-14)10-25)18(17-1-2-17)6-19(20)23(28)27-13-32-11-21(27)24(29)30/h6-7,14-17,21H,1-5,8-13H2,(H,29,30)
InChIKeyTUXJSQCKVHDFCI-UHFFFAOYSA-N
XLogP4.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid (CID 130184868) is 3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSCN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of 3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is TUXJSQCKVHDFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FNO4S/c26-20-7-22(31-12-25-8-14-3-15(9-25)5-16(4-14)10-25)18(17-1-2-17)6-19(20)23(28)27-13-32-11-21(27)24(29)30/h6-7,14-17,21H,1-5,8-13H2,(H,29,30).
What are the key properties of 3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid?
3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 459.58 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 130184868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).