(2S)-5-cyclobutyloxy-6-[2-(4-hydroxypiperidin-4-yl)-1,3-thiazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid

C23H29N3O4S — CID 118076162

IUPAC(2S)-5-cyclobutyloxy-6-[2-(4-hydroxypiperidin-4-yl)-1,3-thiazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc(-c3csc(C4(O)CCNCC4)n3)c2OC2CCC2)N1C(=O)O
InChIInChI=1S/C23H29N3O4S/c1-14-5-6-17-19(26(14)22(27)28)8-7-16(20(17)30-15-3-2-4-15)18-13-31-21(25-18)23(29)9-11-24-12-10-23/h7-8,13-15,24,29H,2-6,9-12H2,1H3,(H,27,28)/t14-/m0/s1
InChIKeyVLJBQJVBTLGPGB-AWEZNQCLSA-N
MW443.57 g/mol
LogP4.13
Rot. Bonds4

About (2S)-5-cyclobutyloxy-6-[2-(4-hydroxypiperidin-4-yl)-1,3-thiazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid

(2S)-5-cyclobutyloxy-6-[2-(4-hydroxypiperidin-4-yl)-1,3-thiazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 118076162) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is (2S)-5-cyclobutyloxy-6-[2-(4-hydroxypiperidin-4-yl)-1,3-thiazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-5-cyclobutyloxy-6-[2-(4-hydroxypiperidin-4-yl)-1,3-thiazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID118076162
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name(2S)-5-cyclobutyloxy-6-[2-(4-hydroxypiperidin-4-yl)-1,3-thiazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc(-c3csc(C4(O)CCNCC4)n3)c2OC2CCC2)N1C(=O)O
InChIInChI=1S/C23H29N3O4S/c1-14-5-6-17-19(26(14)22(27)28)8-7-16(20(17)30-15-3-2-4-15)18-13-31-21(25-18)23(29)9-11-24-12-10-23/h7-8,13-15,24,29H,2-6,9-12H2,1H3,(H,27,28)/t14-/m0/s1
InChIKeyVLJBQJVBTLGPGB-AWEZNQCLSA-N
XLogP4.13
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-cyclobutyloxy-6-[2-(4-hydroxypiperidin-4-yl)-1,3-thiazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of (2S)-5-cyclobutyloxy-6-[2-(4-hydroxypiperidin-4-yl)-1,3-thiazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 118076162) is (2S)-5-cyclobutyloxy-6-[2-(4-hydroxypiperidin-4-yl)-1,3-thiazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for (2S)-5-cyclobutyloxy-6-[2-(4-hydroxypiperidin-4-yl)-1,3-thiazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for (2S)-5-cyclobutyloxy-6-[2-(4-hydroxypiperidin-4-yl)-1,3-thiazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid is C[C@H]1CCc2c(ccc(-c3csc(C4(O)CCNCC4)n3)c2OC2CCC2)N1C(=O)O.
What is the InChIKey of (2S)-5-cyclobutyloxy-6-[2-(4-hydroxypiperidin-4-yl)-1,3-thiazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is VLJBQJVBTLGPGB-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-14-5-6-17-19(26(14)22(27)28)8-7-16(20(17)30-15-3-2-4-15)18-13-31-21(25-18)23(29)9-11-24-12-10-23/h7-8,13-15,24,29H,2-6,9-12H2,1H3,(H,27,28)/t14-/m0/s1.
What are the key properties of (2S)-5-cyclobutyloxy-6-[2-(4-hydroxypiperidin-4-yl)-1,3-thiazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
(2S)-5-cyclobutyloxy-6-[2-(4-hydroxypiperidin-4-yl)-1,3-thiazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 443.57 g/mol, XLogP of 4.13, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-cyclobutyloxy-6-[2-(4-hydroxypiperidin-4-yl)-1,3-thiazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 118076162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).