2-[2-(propanoylamino)-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]acetic acid

C13H19N3O3S — CID 82068919

IUPAC2-[2-(propanoylamino)-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]acetic acid
SMILESCCC(=O)Nc1nc(CC(=O)O)c(CN2CCCC2)s1
InChIInChI=1S/C13H19N3O3S/c1-2-11(17)15-13-14-9(7-12(18)19)10(20-13)8-16-5-3-4-6-16/h2-8H2,1H3,(H,18,19)(H,14,15,17)
InChIKeyDGSJOBQRUALWAB-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.71
Rot. Bonds6

About 2-[2-(propanoylamino)-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]acetic acid

2-[2-(propanoylamino)-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 82068919) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[2-(propanoylamino)-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(propanoylamino)-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]acetic acid
PubChem CID82068919
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name2-[2-(propanoylamino)-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]acetic acid
SMILESCCC(=O)Nc1nc(CC(=O)O)c(CN2CCCC2)s1
InChIInChI=1S/C13H19N3O3S/c1-2-11(17)15-13-14-9(7-12(18)19)10(20-13)8-16-5-3-4-6-16/h2-8H2,1H3,(H,18,19)(H,14,15,17)
InChIKeyDGSJOBQRUALWAB-UHFFFAOYSA-N
XLogP1.71
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(piperidin-1-ylmethyl)-2-(propanoylamino)-1,3-thiazol-4-yl]acetic acid
CID 93216273
2-[2-methyl-5-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]acetic acid
CID 82069285
2-[2-[(2-chloroacetyl)amino]-5-ethyl-1,3-thiazol-4-yl]acetic acid
CID 141032549
2-[2-ethyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid
CID 82069204
2-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methyl-1,3-thiazol-4-yl]acetic acid
CID 82069216
2-[4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]acetic acid
CID 82117421
2-[4-ethyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]acetic acid
CID 82430708
5-methyl-2-(propanoylamino)-1,3-thiazole-4-carboxylic acid
CID 117097221
N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 108726673
2-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide
CID 146127731
N-[4-fluoro-5-[[3-[(6-methoxypyrimidin-4-yl)methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide
CID 155793648
2-[2-[(3-methylpiperidin-1-yl)methyl]-4-propyl-1,3-thiazol-5-yl]acetic acid
CID 82432991

Frequently Asked Questions

What is the IUPAC name of 2-[2-(propanoylamino)-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(propanoylamino)-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]acetic acid (CID 82068919) is 2-[2-(propanoylamino)-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(propanoylamino)-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(propanoylamino)-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]acetic acid is CCC(=O)Nc1nc(CC(=O)O)c(CN2CCCC2)s1.
What is the InChIKey of 2-[2-(propanoylamino)-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is DGSJOBQRUALWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-2-11(17)15-13-14-9(7-12(18)19)10(20-13)8-16-5-3-4-6-16/h2-8H2,1H3,(H,18,19)(H,14,15,17).
What are the key properties of 2-[2-(propanoylamino)-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]acetic acid?
2-[2-(propanoylamino)-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 297.38 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(propanoylamino)-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 82068919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).