2-[4-[2-cyclopropyl-3-[1-(thiophen-2-ylmethyl)triazol-4-yl]propanoyl]piperazin-1-yl]acetic acid

C19H25N5O3S — CID 146146830

IUPAC2-[4-[2-cyclopropyl-3-[1-(thiophen-2-ylmethyl)triazol-4-yl]propanoyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)C(Cc2cn(Cc3cccs3)nn2)C2CC2)CC1
InChIInChI=1S/C19H25N5O3S/c25-18(26)13-22-5-7-23(8-6-22)19(27)17(14-3-4-14)10-15-11-24(21-20-15)12-16-2-1-9-28-16/h1-2,9,11,14,17H,3-8,10,12-13H2,(H,25,26)
InChIKeyKWZRNNOZOKZNOJ-UHFFFAOYSA-N
MW403.51 g/mol
LogP1.19
Rot. Bonds8

About 2-[4-[2-cyclopropyl-3-[1-(thiophen-2-ylmethyl)triazol-4-yl]propanoyl]piperazin-1-yl]acetic acid

2-[4-[2-cyclopropyl-3-[1-(thiophen-2-ylmethyl)triazol-4-yl]propanoyl]piperazin-1-yl]acetic acid (PubChem CID 146146830) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-[4-[2-cyclopropyl-3-[1-(thiophen-2-ylmethyl)triazol-4-yl]propanoyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-cyclopropyl-3-[1-(thiophen-2-ylmethyl)triazol-4-yl]propanoyl]piperazin-1-yl]acetic acid
PubChem CID146146830
Molecular FormulaC19H25N5O3S
Molecular Weight403.51 g/mol
Exact Mass403.17
IUPAC Name2-[4-[2-cyclopropyl-3-[1-(thiophen-2-ylmethyl)triazol-4-yl]propanoyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)C(Cc2cn(Cc3cccs3)nn2)C2CC2)CC1
InChIInChI=1S/C19H25N5O3S/c25-18(26)13-22-5-7-23(8-6-22)19(27)17(14-3-4-14)10-15-11-24(21-20-15)12-16-2-1-9-28-16/h1-2,9,11,14,17H,3-8,10,12-13H2,(H,25,26)
InChIKeyKWZRNNOZOKZNOJ-UHFFFAOYSA-N
XLogP1.19
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[2-cyclopropyl-3-[1-(thiophen-2-ylmethyl)triazol-4-yl]propanoyl]piperazin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-(thiophen-2-ylmethyl)triazol-4-yl]methyl]cyclopropanamine
CID 66192447
2-[4-[cyclopropyl(thiophen-2-yl)methyl]piperazin-1-yl]acetic acid
CID 65055723
2-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazol-1-yl]acetic acid
CID 19622022
2-[4-[cyclopropyl(thiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 65061593
2-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperazin-1-yl]acetic acid
CID 43521795
1-(oxolane-3-carbonyl)-3-[[1-(thiophen-2-ylmethyl)triazol-4-yl]methyl]piperidine-3-carboxylic acid
CID 146147330
4-(2-chloroethyl)-1-(thiophen-2-ylmethyl)triazole
CID 62400654
2-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834080
(2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 93368060
2-amino-2-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 119834072
2-[4-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 115457665
(2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834130

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-cyclopropyl-3-[1-(thiophen-2-ylmethyl)triazol-4-yl]propanoyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-cyclopropyl-3-[1-(thiophen-2-ylmethyl)triazol-4-yl]propanoyl]piperazin-1-yl]acetic acid (CID 146146830) is 2-[4-[2-cyclopropyl-3-[1-(thiophen-2-ylmethyl)triazol-4-yl]propanoyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-cyclopropyl-3-[1-(thiophen-2-ylmethyl)triazol-4-yl]propanoyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-cyclopropyl-3-[1-(thiophen-2-ylmethyl)triazol-4-yl]propanoyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(C(=O)C(Cc2cn(Cc3cccs3)nn2)C2CC2)CC1.
What is the InChIKey of 2-[4-[2-cyclopropyl-3-[1-(thiophen-2-ylmethyl)triazol-4-yl]propanoyl]piperazin-1-yl]acetic acid?
The InChIKey is KWZRNNOZOKZNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S/c25-18(26)13-22-5-7-23(8-6-22)19(27)17(14-3-4-14)10-15-11-24(21-20-15)12-16-2-1-9-28-16/h1-2,9,11,14,17H,3-8,10,12-13H2,(H,25,26).
What are the key properties of 2-[4-[2-cyclopropyl-3-[1-(thiophen-2-ylmethyl)triazol-4-yl]propanoyl]piperazin-1-yl]acetic acid?
2-[4-[2-cyclopropyl-3-[1-(thiophen-2-ylmethyl)triazol-4-yl]propanoyl]piperazin-1-yl]acetic acid has a molecular weight of 403.51 g/mol, XLogP of 1.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-cyclopropyl-3-[1-(thiophen-2-ylmethyl)triazol-4-yl]propanoyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 146146830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).