4-chloro-2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid

C13H11ClN4O2S — CID 80690891

IUPAC4-chloro-2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid
SMILESN#CCCN(Cc1cccnc1)c1nc(Cl)c(C(=O)O)s1
InChIInChI=1S/C13H11ClN4O2S/c14-11-10(12(19)20)21-13(17-11)18(6-2-4-15)8-9-3-1-5-16-7-9/h1,3,5,7H,2,6,8H2,(H,19,20)
InChIKeyZFLSMSKQBWJANS-UHFFFAOYSA-N
MW322.78 g/mol
LogP2.81
Rot. Bonds6

About 4-chloro-2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid

4-chloro-2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 80690891) has the molecular formula C13H11ClN4O2S and a molecular weight of 322.78 g/mol. Its IUPAC name is 4-chloro-2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid
PubChem CID80690891
Molecular FormulaC13H11ClN4O2S
Molecular Weight322.78 g/mol
Exact Mass322.03
IUPAC Name4-chloro-2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid
SMILESN#CCCN(Cc1cccnc1)c1nc(Cl)c(C(=O)O)s1
InChIInChI=1S/C13H11ClN4O2S/c14-11-10(12(19)20)21-13(17-11)18(6-2-4-15)8-9-3-1-5-16-7-9/h1,3,5,7H,2,6,8H2,(H,19,20)
InChIKeyZFLSMSKQBWJANS-UHFFFAOYSA-N
XLogP2.81
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.78
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pyridine-4-carboxylic acid
CID 105062513
3-[(2-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 62338506
3-[2-(chloromethyl)-N-(pyridin-3-ylmethyl)anilino]propanenitrile
CID 28946190
2-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethoxy]acetic acid
CID 60662590
2-amino-N-(2-cyanoethyl)-4-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
CID 62792882
3-[(5,6-diamino-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 79822623
2-hydroxyethyl N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)carbamate
CID 79346037
2,3-dichloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 134013348
N-(2-cyanoethyl)-N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
CID 43401677
3-[3-amino-N-(pyridin-3-ylmethyl)anilino]propanenitrile
CID 43132705
2-[methyl(pyridin-3-ylmethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79393553
3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]-methylamino]propanoic acid
CID 61183826

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-chloro-2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid (CID 80690891) is 4-chloro-2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-chloro-2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-chloro-2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid is N#CCCN(Cc1cccnc1)c1nc(Cl)c(C(=O)O)s1.
What is the InChIKey of 4-chloro-2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZFLSMSKQBWJANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O2S/c14-11-10(12(19)20)21-13(17-11)18(6-2-4-15)8-9-3-1-5-16-7-9/h1,3,5,7H,2,6,8H2,(H,19,20).
What are the key properties of 4-chloro-2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid?
4-chloro-2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 322.78 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80690891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).