5-[4-(4-tert-butyl-1,3-thiazol-2-yl)-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid

C21H23N5O3S — CID 25126469

IUPAC5-[4-(4-tert-butyl-1,3-thiazol-2-yl)-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid
SMILESCCNC(=O)Nc1cc(-c2nc(C(C)(C)C)cs2)c(-c2cncc(C(=O)O)c2)cn1
InChIInChI=1S/C21H23N5O3S/c1-5-23-20(29)26-17-7-14(18-25-16(11-30-18)21(2,3)4)15(10-24-17)12-6-13(19(27)28)9-22-8-12/h6-11H,5H2,1-4H3,(H,27,28)(H2,23,24,26,29)
InChIKeyOMJBZCVTMXZQCE-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.40
Rot. Bonds5

About 5-[4-(4-tert-butyl-1,3-thiazol-2-yl)-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid

5-[4-(4-tert-butyl-1,3-thiazol-2-yl)-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid (PubChem CID 25126469) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 5-[4-(4-tert-butyl-1,3-thiazol-2-yl)-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(4-tert-butyl-1,3-thiazol-2-yl)-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid
PubChem CID25126469
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name5-[4-(4-tert-butyl-1,3-thiazol-2-yl)-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid
SMILESCCNC(=O)Nc1cc(-c2nc(C(C)(C)C)cs2)c(-c2cncc(C(=O)O)c2)cn1
InChIInChI=1S/C21H23N5O3S/c1-5-23-20(29)26-17-7-14(18-25-16(11-30-18)21(2,3)4)15(10-24-17)12-6-13(19(27)28)9-22-8-12/h6-11H,5H2,1-4H3,(H,27,28)(H2,23,24,26,29)
InChIKeyOMJBZCVTMXZQCE-UHFFFAOYSA-N
XLogP4.40
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-tert-butyl-1,3-thiazol-2-yl)-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[4-(4-tert-butyl-1,3-thiazol-2-yl)-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid (CID 25126469) is 5-[4-(4-tert-butyl-1,3-thiazol-2-yl)-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-(4-tert-butyl-1,3-thiazol-2-yl)-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-(4-tert-butyl-1,3-thiazol-2-yl)-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid is CCNC(=O)Nc1cc(-c2nc(C(C)(C)C)cs2)c(-c2cncc(C(=O)O)c2)cn1.
What is the InChIKey of 5-[4-(4-tert-butyl-1,3-thiazol-2-yl)-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid?
The InChIKey is OMJBZCVTMXZQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-5-23-20(29)26-17-7-14(18-25-16(11-30-18)21(2,3)4)15(10-24-17)12-6-13(19(27)28)9-22-8-12/h6-11H,5H2,1-4H3,(H,27,28)(H2,23,24,26,29).
What are the key properties of 5-[4-(4-tert-butyl-1,3-thiazol-2-yl)-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid?
5-[4-(4-tert-butyl-1,3-thiazol-2-yl)-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid has a molecular weight of 425.51 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-tert-butyl-1,3-thiazol-2-yl)-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 25126469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).