(2S)-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]pentanoic acid

C13H20N4O3S — CID 107565977

IUPAC(2S)-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)N1CCN(c2nccs2)CC1)C(=O)O
InChIInChI=1S/C13H20N4O3S/c1-2-3-10(11(18)19)15-12(20)16-5-7-17(8-6-16)13-14-4-9-21-13/h4,9-10H,2-3,5-8H2,1H3,(H,15,20)(H,18,19)/t10-/m0/s1
InChIKeyVYICIIJDUFBGHL-JTQLQIEISA-N
MW312.40 g/mol
LogP1.23
Rot. Bonds5

About (2S)-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]pentanoic acid

(2S)-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]pentanoic acid (PubChem CID 107565977) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is (2S)-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]pentanoic acid
PubChem CID107565977
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name(2S)-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)N1CCN(c2nccs2)CC1)C(=O)O
InChIInChI=1S/C13H20N4O3S/c1-2-3-10(11(18)19)15-12(20)16-5-7-17(8-6-16)13-14-4-9-21-13/h4,9-10H,2-3,5-8H2,1H3,(H,15,20)(H,18,19)/t10-/m0/s1
InChIKeyVYICIIJDUFBGHL-JTQLQIEISA-N
XLogP1.23
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-3-hydroxy-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]propanoic acid
CID 61185673
2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentanoic acid
CID 83042107
(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid
CID 107565857
N-(1-pyrazol-1-ylpropan-2-yl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 51084477
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
CID 158048076
ethyl 2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]acetate
CID 43445563
2-(propan-2-ylamino)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 60841085
(2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 107566616
(2R)-2-[(4-propan-2-ylpiperazine-1-carbonyl)amino]pentanoic acid
CID 107566252
N-[1-oxo-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-yl]acetamide
CID 24645578
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 51084713
(2S)-2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]pentanoic acid
CID 107567840

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]pentanoic acid (CID 107565977) is (2S)-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]pentanoic acid is CCC[C@H](NC(=O)N1CCN(c2nccs2)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]pentanoic acid?
The InChIKey is VYICIIJDUFBGHL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-2-3-10(11(18)19)15-12(20)16-5-7-17(8-6-16)13-14-4-9-21-13/h4,9-10H,2-3,5-8H2,1H3,(H,15,20)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]pentanoic acid?
(2S)-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]pentanoic acid has a molecular weight of 312.40 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 107565977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).