5-cyclopropyl-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid

C21H19Cl2N3O2S — CID 156849342

IUPAC5-cyclopropyl-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid
SMILESCC(C)c1sc(Nc2ncc(C3CC3)cc2C(=O)O)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H19Cl2N3O2S/c1-10(2)18-17(12-5-6-15(22)16(23)8-12)25-21(29-18)26-19-14(20(27)28)7-13(9-24-19)11-3-4-11/h5-11H,3-4H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyXCVRXWQUUXIDBQ-UHFFFAOYSA-N
MW448.38 g/mol
LogP6.95
Rot. Bonds6

About 5-cyclopropyl-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid

5-cyclopropyl-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid (PubChem CID 156849342) has the molecular formula C21H19Cl2N3O2S and a molecular weight of 448.38 g/mol. Its IUPAC name is 5-cyclopropyl-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid
PubChem CID156849342
Molecular FormulaC21H19Cl2N3O2S
Molecular Weight448.38 g/mol
Exact Mass447.06
IUPAC Name5-cyclopropyl-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid
SMILESCC(C)c1sc(Nc2ncc(C3CC3)cc2C(=O)O)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H19Cl2N3O2S/c1-10(2)18-17(12-5-6-15(22)16(23)8-12)25-21(29-18)26-19-14(20(27)28)7-13(9-24-19)11-3-4-11/h5-11H,3-4H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyXCVRXWQUUXIDBQ-UHFFFAOYSA-N
XLogP6.95
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.38
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 5-cyclopropyl-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid (CID 156849342) is 5-cyclopropyl-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid is CC(C)c1sc(Nc2ncc(C3CC3)cc2C(=O)O)nc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-cyclopropyl-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid?
The InChIKey is XCVRXWQUUXIDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O2S/c1-10(2)18-17(12-5-6-15(22)16(23)8-12)25-21(29-18)26-19-14(20(27)28)7-13(9-24-19)11-3-4-11/h5-11H,3-4H2,1-2H3,(H,27,28)(H,24,25,26).
What are the key properties of 5-cyclopropyl-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid?
5-cyclopropyl-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid has a molecular weight of 448.38 g/mol, XLogP of 6.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 156849342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).