2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C15H18N4O3S — CID 166430459

IUPAC2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESC#CCCC1(CCC(=O)NC(C)c2nc(C)c(C(=O)O)s2)N=N1
InChIInChI=1S/C15H18N4O3S/c1-4-5-7-15(18-19-15)8-6-11(20)16-10(3)13-17-9(2)12(23-13)14(21)22/h1,10H,5-8H2,2-3H3,(H,16,20)(H,21,22)
InChIKeyUWCULVFLZLBKFA-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.68
Rot. Bonds8

About 2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 166430459) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID166430459
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESC#CCCC1(CCC(=O)NC(C)c2nc(C)c(C(=O)O)s2)N=N1
InChIInChI=1S/C15H18N4O3S/c1-4-5-7-15(18-19-15)8-6-11(20)16-10(3)13-17-9(2)12(23-13)14(21)22/h1,10H,5-8H2,2-3H3,(H,16,20)(H,21,22)
InChIKeyUWCULVFLZLBKFA-UHFFFAOYSA-N
XLogP2.68
TPSA104.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 120537593
N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 154773462
4-methyl-2-[1-(4-naphthalen-2-ylbutanoylamino)ethyl]-1,3-thiazole-5-carboxylic acid
CID 120537665
3-(3-but-3-ynyldiazirin-3-yl)-N-[(propanoylamino)methyl]propanamide
CID 165022652
4-methyl-2-[1-[(2-methylbenzoyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 75518239
3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-methyl-2-propan-2-yl-1,3-oxazol-5-yl)methyl]propanamide
CID 167846037
3-(3-but-3-ynyldiazirin-3-yl)-N-propylpropanamide
CID 170526590
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1R)-1-imidazo[1,5-a]pyridin-3-ylethyl]propanamide
CID 166429954
2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-3-(5-methyl-1H-imidazol-4-yl)propanoic acid
CID 167808129
methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,3-thiazol-4-yl]propanoate
CID 166417899
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-chloro-1-methylindol-3-yl)ethyl]propanamide
CID 146149775
2-[1-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82024576

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 166430459) is 2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid is C#CCCC1(CCC(=O)NC(C)c2nc(C)c(C(=O)O)s2)N=N1.
What is the InChIKey of 2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is UWCULVFLZLBKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-4-5-7-15(18-19-15)8-6-11(20)16-10(3)13-17-9(2)12(23-13)14(21)22/h1,10H,5-8H2,2-3H3,(H,16,20)(H,21,22).
What are the key properties of 2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 334.40 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 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)propanoylamino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 166430459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).