2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid

C17H20N4O3S — CID 167900470

IUPAC2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid
SMILESC#CCCC1(CCC(=O)N2CCCC(c3nc(C(=O)O)cs3)C2)N=N1
InChIInChI=1S/C17H20N4O3S/c1-2-3-7-17(19-20-17)8-6-14(22)21-9-4-5-12(10-21)15-18-13(11-25-15)16(23)24/h1,11-12H,3-10H2,(H,23,24)
InChIKeyCYRWFACFTZHUQY-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.90
Rot. Bonds7

About 2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid

2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 167900470) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID167900470
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid
SMILESC#CCCC1(CCC(=O)N2CCCC(c3nc(C(=O)O)cs3)C2)N=N1
InChIInChI=1S/C17H20N4O3S/c1-2-3-7-17(19-20-17)8-6-14(22)21-9-4-5-12(10-21)15-18-13(11-25-15)16(23)24/h1,11-12H,3-10H2,(H,23,24)
InChIKeyCYRWFACFTZHUQY-UHFFFAOYSA-N
XLogP2.90
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1H-pyrazole-5-carboxylic acid
CID 166430212
N-[5-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1H-pyrazol-4-yl]cyclopentanecarboxamide
CID 166409296
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide
CID 167923212
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-hydroxypiperidine-2-carboxylic acid
CID 167773394
3-(3-but-3-ynyldiazirin-3-yl)-1-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one
CID 166419797
2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 167890682
(3R)-1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylic acid
CID 124576560
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[1-(cyclopropanecarbonyl)azepan-2-yl]piperidin-1-yl]propan-1-one
CID 166417823
4-amino-1-[3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]pentan-1-one;dihydrochloride
CID 120565277
1-[3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one
CID 166417894
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methylpiperidine-4-carboxylic acid
CID 154788780
2-methoxy-1-[(3R)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 95051897

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid (CID 167900470) is 2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid is C#CCCC1(CCC(=O)N2CCCC(c3nc(C(=O)O)cs3)C2)N=N1.
What is the InChIKey of 2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is CYRWFACFTZHUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-2-3-7-17(19-20-17)8-6-14(22)21-9-4-5-12(10-21)15-18-13(11-25-15)16(23)24/h1,11-12H,3-10H2,(H,23,24).
What are the key properties of 2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid?
2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 360.44 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 167900470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).