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

C14H21N3O3S — CID 93216273

IUPAC2-[5-(piperidin-1-ylmethyl)-2-(propanoylamino)-1,3-thiazol-4-yl]acetic acid
SMILESCCC(=O)Nc1nc(CC(=O)O)c(CN2CCCCC2)s1
InChIInChI=1S/C14H21N3O3S/c1-2-12(18)16-14-15-10(8-13(19)20)11(21-14)9-17-6-4-3-5-7-17/h2-9H2,1H3,(H,19,20)(H,15,16,18)
InChIKeyABBZZWIHUZVRNZ-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.10
Rot. Bonds6

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

2-[5-(piperidin-1-ylmethyl)-2-(propanoylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 93216273) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-[5-(piperidin-1-ylmethyl)-2-(propanoylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(piperidin-1-ylmethyl)-2-(propanoylamino)-1,3-thiazol-4-yl]acetic acid
PubChem CID93216273
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name2-[5-(piperidin-1-ylmethyl)-2-(propanoylamino)-1,3-thiazol-4-yl]acetic acid
SMILESCCC(=O)Nc1nc(CC(=O)O)c(CN2CCCCC2)s1
InChIInChI=1S/C14H21N3O3S/c1-2-12(18)16-14-15-10(8-13(19)20)11(21-14)9-17-6-4-3-5-7-17/h2-9H2,1H3,(H,19,20)(H,15,16,18)
InChIKeyABBZZWIHUZVRNZ-UHFFFAOYSA-N
XLogP2.10
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(propanoylamino)-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]acetic acid
CID 82068919
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-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide
CID 146127731
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
N-[4-fluoro-5-[[3-[(6-methoxypyrimidin-4-yl)methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide
CID 155793648
1-[2-(azepan-1-ylmethyl)-4-ethyl-1,3-thiazol-5-yl]ethanone
CID 82430866

Frequently Asked Questions

What is the IUPAC name of 2-[5-(piperidin-1-ylmethyl)-2-(propanoylamino)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[5-(piperidin-1-ylmethyl)-2-(propanoylamino)-1,3-thiazol-4-yl]acetic acid (CID 93216273) is 2-[5-(piperidin-1-ylmethyl)-2-(propanoylamino)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-(piperidin-1-ylmethyl)-2-(propanoylamino)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-(piperidin-1-ylmethyl)-2-(propanoylamino)-1,3-thiazol-4-yl]acetic acid is CCC(=O)Nc1nc(CC(=O)O)c(CN2CCCCC2)s1.
What is the InChIKey of 2-[5-(piperidin-1-ylmethyl)-2-(propanoylamino)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is ABBZZWIHUZVRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-2-12(18)16-14-15-10(8-13(19)20)11(21-14)9-17-6-4-3-5-7-17/h2-9H2,1H3,(H,19,20)(H,15,16,18).
What are the key properties of 2-[5-(piperidin-1-ylmethyl)-2-(propanoylamino)-1,3-thiazol-4-yl]acetic acid?
2-[5-(piperidin-1-ylmethyl)-2-(propanoylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 311.41 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(piperidin-1-ylmethyl)-2-(propanoylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 93216273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).