4-[(1-piperidin-1-ylpropan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid

C13H21N3O2S — CID 103247696

IUPAC4-[(1-piperidin-1-ylpropan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCC(CN1CCCCC1)NCc1csc(C(=O)O)n1
InChIInChI=1S/C13H21N3O2S/c1-10(8-16-5-3-2-4-6-16)14-7-11-9-19-12(15-11)13(17)18/h9-10,14H,2-8H2,1H3,(H,17,18)
InChIKeyFNJCXGDPNFIAII-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.81
Rot. Bonds6

About 4-[(1-piperidin-1-ylpropan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid

4-[(1-piperidin-1-ylpropan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103247696) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 4-[(1-piperidin-1-ylpropan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(1-piperidin-1-ylpropan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103247696
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name4-[(1-piperidin-1-ylpropan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCC(CN1CCCCC1)NCc1csc(C(=O)O)n1
InChIInChI=1S/C13H21N3O2S/c1-10(8-16-5-3-2-4-6-16)14-7-11-9-19-12(15-11)13(17)18/h9-10,14H,2-8H2,1H3,(H,17,18)
InChIKeyFNJCXGDPNFIAII-UHFFFAOYSA-N
XLogP1.81
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(azepan-1-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]propan-2-amine
CID 56714130
4-[(heptan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103247348
4-[(piperidin-1-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103261211
4-[(4-ethylsulfanylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103268696
4-[(4-phenylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103246064
4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103246287
4-(azetidin-1-ylmethyl)-1,3-thiazole-2-carboxylic acid
CID 130547609
4-[[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103262575
4-[[1-(oxolan-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103238624
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 78992450
4-[[(2-methyl-1-thiophen-2-ylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103244696
4-[(hexan-3-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103248470

Frequently Asked Questions

What is the IUPAC name of 4-[(1-piperidin-1-ylpropan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(1-piperidin-1-ylpropan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid (CID 103247696) is 4-[(1-piperidin-1-ylpropan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(1-piperidin-1-ylpropan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(1-piperidin-1-ylpropan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid is CC(CN1CCCCC1)NCc1csc(C(=O)O)n1.
What is the InChIKey of 4-[(1-piperidin-1-ylpropan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is FNJCXGDPNFIAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-10(8-16-5-3-2-4-6-16)14-7-11-9-19-12(15-11)13(17)18/h9-10,14H,2-8H2,1H3,(H,17,18).
What are the key properties of 4-[(1-piperidin-1-ylpropan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(1-piperidin-1-ylpropan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 283.40 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-piperidin-1-ylpropan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103247696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).