(3S)-4-benzoyl-8-(4-propan-2-ylphenoxy)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid

C25H29NO4S — CID 70157219

IUPAC(3S)-4-benzoyl-8-(4-propan-2-ylphenoxy)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC(C)c1ccc(OC2CCC3(CC2)SC[C@H](C(=O)O)N3C(=O)c2ccccc2)cc1
InChIInChI=1S/C25H29NO4S/c1-17(2)18-8-10-20(11-9-18)30-21-12-14-25(15-13-21)26(22(16-31-25)24(28)29)23(27)19-6-4-3-5-7-19/h3-11,17,21-22H,12-16H2,1-2H3,(H,28,29)/t21?,22-,25?/m1/s1
InChIKeyIJDTZZPSPPGWOI-SMCIBBBJSA-N
MW439.58 g/mol
LogP5.17
Rot. Bonds5

About (3S)-4-benzoyl-8-(4-propan-2-ylphenoxy)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid

(3S)-4-benzoyl-8-(4-propan-2-ylphenoxy)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 70157219) has the molecular formula C25H29NO4S and a molecular weight of 439.58 g/mol. Its IUPAC name is (3S)-4-benzoyl-8-(4-propan-2-ylphenoxy)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-benzoyl-8-(4-propan-2-ylphenoxy)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID70157219
Molecular FormulaC25H29NO4S
Molecular Weight439.58 g/mol
Exact Mass439.18
IUPAC Name(3S)-4-benzoyl-8-(4-propan-2-ylphenoxy)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC(C)c1ccc(OC2CCC3(CC2)SC[C@H](C(=O)O)N3C(=O)c2ccccc2)cc1
InChIInChI=1S/C25H29NO4S/c1-17(2)18-8-10-20(11-9-18)30-21-12-14-25(15-13-21)26(22(16-31-25)24(28)29)23(27)19-6-4-3-5-7-19/h3-11,17,21-22H,12-16H2,1-2H3,(H,28,29)/t21?,22-,25?/m1/s1
InChIKeyIJDTZZPSPPGWOI-SMCIBBBJSA-N
XLogP5.17
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-benzoyl-8-(4-propan-2-ylphenoxy)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-4-benzoyl-8-(4-propan-2-ylphenoxy)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid (CID 70157219) is (3S)-4-benzoyl-8-(4-propan-2-ylphenoxy)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-4-benzoyl-8-(4-propan-2-ylphenoxy)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-4-benzoyl-8-(4-propan-2-ylphenoxy)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid is CC(C)c1ccc(OC2CCC3(CC2)SC[C@H](C(=O)O)N3C(=O)c2ccccc2)cc1.
What is the InChIKey of (3S)-4-benzoyl-8-(4-propan-2-ylphenoxy)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is IJDTZZPSPPGWOI-SMCIBBBJSA-N. The full InChI is InChI=1S/C25H29NO4S/c1-17(2)18-8-10-20(11-9-18)30-21-12-14-25(15-13-21)26(22(16-31-25)24(28)29)23(27)19-6-4-3-5-7-19/h3-11,17,21-22H,12-16H2,1-2H3,(H,28,29)/t21?,22-,25?/m1/s1.
What are the key properties of (3S)-4-benzoyl-8-(4-propan-2-ylphenoxy)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid?
(3S)-4-benzoyl-8-(4-propan-2-ylphenoxy)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 439.58 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-benzoyl-8-(4-propan-2-ylphenoxy)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 70157219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).