2-[[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid

C18H19N3O2S2 — CID 171646447

IUPAC2-[[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
SMILESCc1nc(Nc2ncc(-c3cccs3)cc2C(=O)O)sc1CC(C)C
InChIInChI=1S/C18H19N3O2S2/c1-10(2)7-15-11(3)20-18(25-15)21-16-13(17(22)23)8-12(9-19-16)14-5-4-6-24-14/h4-6,8-10H,7H2,1-3H3,(H,22,23)(H,19,20,21)
InChIKeyLBECREUTMFVYMT-UHFFFAOYSA-N
MW373.50 g/mol
LogP5.22
Rot. Bonds6

About 2-[[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid

2-[[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid (PubChem CID 171646447) has the molecular formula C18H19N3O2S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-[[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
PubChem CID171646447
Molecular FormulaC18H19N3O2S2
Molecular Weight373.50 g/mol
Exact Mass373.09
IUPAC Name2-[[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
SMILESCc1nc(Nc2ncc(-c3cccs3)cc2C(=O)O)sc1CC(C)C
InChIInChI=1S/C18H19N3O2S2/c1-10(2)7-15-11(3)20-18(25-15)21-16-13(17(22)23)8-12(9-19-16)14-5-4-6-24-14/h4-6,8-10H,7H2,1-3H3,(H,22,23)(H,19,20,21)
InChIKeyLBECREUTMFVYMT-UHFFFAOYSA-N
XLogP5.22
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid?
The IUPAC name of 2-[[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid (CID 171646447) is 2-[[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid is Cc1nc(Nc2ncc(-c3cccs3)cc2C(=O)O)sc1CC(C)C.
What is the InChIKey of 2-[[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid?
The InChIKey is LBECREUTMFVYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S2/c1-10(2)7-15-11(3)20-18(25-15)21-16-13(17(22)23)8-12(9-19-16)14-5-4-6-24-14/h4-6,8-10H,7H2,1-3H3,(H,22,23)(H,19,20,21).
What are the key properties of 2-[[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid?
2-[[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid has a molecular weight of 373.50 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid is sourced from PubChem (CID 171646447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).