methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,3-thiazol-4-yl]propanoate

C15H18N4O3S — CID 166417899

IUPACmethyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,3-thiazol-4-yl]propanoate
SMILESC#CCCC1(CCC(=O)Nc2nc(CCC(=O)OC)cs2)N=N1
InChIInChI=1S/C15H18N4O3S/c1-3-4-8-15(18-19-15)9-7-12(20)17-14-16-11(10-23-14)5-6-13(21)22-2/h1,10H,4-9H2,2H3,(H,16,17,20)
InChIKeyORDLBSPFKBWDFY-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.54
Rot. Bonds9

About methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,3-thiazol-4-yl]propanoate

methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,3-thiazol-4-yl]propanoate (PubChem CID 166417899) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,3-thiazol-4-yl]propanoate
PubChem CID166417899
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Namemethyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,3-thiazol-4-yl]propanoate
SMILESC#CCCC1(CCC(=O)Nc2nc(CCC(=O)OC)cs2)N=N1
InChIInChI=1S/C15H18N4O3S/c1-3-4-8-15(18-19-15)9-7-12(20)17-14-16-11(10-23-14)5-6-13(21)22-2/h1,10H,4-9H2,2H3,(H,16,17,20)
InChIKeyORDLBSPFKBWDFY-UHFFFAOYSA-N
XLogP2.54
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(pent-4-ynoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 114028540
methyl 3-[2-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]propanoate
CID 166418186
4-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid
CID 122087221
3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 167908478
methyl 4-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoate
CID 108726651
methyl 3-[2-(1-methoxypropan-2-ylamino)-1,3-thiazol-4-yl]propanoate
CID 107039879
methyl 3-[2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040035
methyl 3-[2-(2,3-dimethylbutylamino)-1,3-thiazol-4-yl]propanoate
CID 107040453
methyl 3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoate
CID 107040655
N-(3-acetamido-2-methylphenyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 167831893
methyl 2-[2-(3-methoxypropanoylamino)-1,3-thiazol-4-yl]acetate
CID 62589885
methyl 3-[2-(cyclopropylamino)-1,3-thiazol-4-yl]propanoate
CID 107039853

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,3-thiazol-4-yl]propanoate (CID 166417899) is methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,3-thiazol-4-yl]propanoate is C#CCCC1(CCC(=O)Nc2nc(CCC(=O)OC)cs2)N=N1.
What is the InChIKey of methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,3-thiazol-4-yl]propanoate?
The InChIKey is ORDLBSPFKBWDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-3-4-8-15(18-19-15)9-7-12(20)17-14-16-11(10-23-14)5-6-13(21)22-2/h1,10H,4-9H2,2H3,(H,16,17,20).
What are the key properties of methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,3-thiazol-4-yl]propanoate?
methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,3-thiazol-4-yl]propanoate has a molecular weight of 334.40 g/mol, XLogP of 2.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 166417899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).