2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid

C13H14N4O3S — CID 66381322

IUPAC2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCCc1cccnc1)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C13H14N4O3S/c18-12(19)10-8-21-11(17-10)7-16-13(20)15-5-3-9-2-1-4-14-6-9/h1-2,4,6,8H,3,5,7H2,(H,18,19)(H2,15,16,20)
InChIKeyFDTJZNKEOSAJCT-UHFFFAOYSA-N
MW306.35 g/mol
LogP1.28
Rot. Bonds6

About 2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid

2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66381322) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66381322
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCCc1cccnc1)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C13H14N4O3S/c18-12(19)10-8-21-11(17-10)7-16-13(20)15-5-3-9-2-1-4-14-6-9/h1-2,4,6,8H,3,5,7H2,(H,18,19)(H2,15,16,20)
InChIKeyFDTJZNKEOSAJCT-UHFFFAOYSA-N
XLogP1.28
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-pyridin-3-ylethylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116696744
2-[2-(pyridine-3-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373470
1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)urea
CID 38157149
2-(2-aminoethyl)-N-(2-pyridin-3-ylethyl)-1,3-thiazole-4-carboxamide
CID 66388111
2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381341
2-[2-(thiophen-3-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373008
2-[(propylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380294
2-phenyl-N-(2-pyridin-3-ylethyl)-1,3-thiazole-4-carboxamide
CID 46546339
1-propyl-3-(2-pyridin-3-ylethyl)urea
CID 115578203
2-[(pyridin-3-ylsulfonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379320
2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381509
2-[[2-(cyclopenten-1-yl)ethylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 106178511

Frequently Asked Questions

What is the IUPAC name of 2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid (CID 66381322) is 2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid is O=C(NCCc1cccnc1)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is FDTJZNKEOSAJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c18-12(19)10-8-21-11(17-10)7-16-13(20)15-5-3-9-2-1-4-14-6-9/h1-2,4,6,8H,3,5,7H2,(H,18,19)(H2,15,16,20).
What are the key properties of 2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 306.35 g/mol, XLogP of 1.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66381322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).