2-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]-1,3-thiazole-5-carboxylic acid

C20H13N5O3S — CID 172741705

IUPAC2-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]-1,3-thiazole-5-carboxylic acid
SMILESN#Cc1ccc2c(c1)c(C(=O)Nc1ncc(C(=O)O)s1)cn2Cc1ccccn1
InChIInChI=1S/C20H13N5O3S/c21-8-12-4-5-16-14(7-12)15(11-25(16)10-13-3-1-2-6-22-13)18(26)24-20-23-9-17(29-20)19(27)28/h1-7,9,11H,10H2,(H,27,28)(H,23,24,26)
InChIKeyJEKWHNLPZFWBMY-UHFFFAOYSA-N
MW403.42 g/mol
LogP3.36
Rot. Bonds5

About 2-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]-1,3-thiazole-5-carboxylic acid

2-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 172741705) has the molecular formula C20H13N5O3S and a molecular weight of 403.42 g/mol. Its IUPAC name is 2-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]-1,3-thiazole-5-carboxylic acid
PubChem CID172741705
Molecular FormulaC20H13N5O3S
Molecular Weight403.42 g/mol
Exact Mass403.07
IUPAC Name2-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]-1,3-thiazole-5-carboxylic acid
SMILESN#Cc1ccc2c(c1)c(C(=O)Nc1ncc(C(=O)O)s1)cn2Cc1ccccn1
InChIInChI=1S/C20H13N5O3S/c21-8-12-4-5-16-14(7-12)15(11-25(16)10-13-3-1-2-6-22-13)18(26)24-20-23-9-17(29-20)19(27)28/h1-7,9,11H,10H2,(H,27,28)(H,23,24,26)
InChIKeyJEKWHNLPZFWBMY-UHFFFAOYSA-N
XLogP3.36
TPSA120.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]-1,3-thiazole-5-carboxylic acid (CID 172741705) is 2-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]-1,3-thiazole-5-carboxylic acid is N#Cc1ccc2c(c1)c(C(=O)Nc1ncc(C(=O)O)s1)cn2Cc1ccccn1.
What is the InChIKey of 2-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is JEKWHNLPZFWBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O3S/c21-8-12-4-5-16-14(7-12)15(11-25(16)10-13-3-1-2-6-22-13)18(26)24-20-23-9-17(29-20)19(27)28/h1-7,9,11H,10H2,(H,27,28)(H,23,24,26).
What are the key properties of 2-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]-1,3-thiazole-5-carboxylic acid?
2-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 403.42 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 172741705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).