N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(oxolan-2-ylmethyl)-1,3-thiazol-4-yl]acetamide

C17H22N4O2S — CID 166430032

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(oxolan-2-ylmethyl)-1,3-thiazol-4-yl]acetamide
SMILESC#CCCC1(CCNC(=O)Cc2csc(CC3CCCO3)n2)N=N1
InChIInChI=1S/C17H22N4O2S/c1-2-3-6-17(20-21-17)7-8-18-15(22)10-13-12-24-16(19-13)11-14-5-4-9-23-14/h1,12,14H,3-11H2,(H,18,22)
InChIKeyUQDABLHRFRDICI-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.49
Rot. Bonds9

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(oxolan-2-ylmethyl)-1,3-thiazol-4-yl]acetamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(oxolan-2-ylmethyl)-1,3-thiazol-4-yl]acetamide (PubChem CID 166430032) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(oxolan-2-ylmethyl)-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(oxolan-2-ylmethyl)-1,3-thiazol-4-yl]acetamide
PubChem CID166430032
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(oxolan-2-ylmethyl)-1,3-thiazol-4-yl]acetamide
SMILESC#CCCC1(CCNC(=O)Cc2csc(CC3CCCO3)n2)N=N1
InChIInChI=1S/C17H22N4O2S/c1-2-3-6-17(20-21-17)7-8-18-15(22)10-13-12-24-16(19-13)11-14-5-4-9-23-14/h1,12,14H,3-11H2,(H,18,22)
InChIKeyUQDABLHRFRDICI-UHFFFAOYSA-N
XLogP2.49
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.49
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

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-[(1-methylcyclopentyl)amino]-1,3-thiazol-4-yl]acetamide
CID 166416726
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]acetamide
CID 146149820
2-[2-(methoxymethyl)-1,3-thiazol-4-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 110374670
2-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 110386949
N-(oxolan-2-ylmethyl)-2-[2-(2-pyridin-4-ylethyl)-1,3-thiazol-4-yl]acetamide
CID 110389610
N-[[(2S)-oxolan-2-yl]methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 30661838
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
CID 167857088
2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-(4-pyrrolidin-1-ylbutyl)acetamide
CID 82547503
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide
CID 61436341
2-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40844012
2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 16899812
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-difluoro-4-morpholin-4-ylbenzamide
CID 166416664

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(oxolan-2-ylmethyl)-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(oxolan-2-ylmethyl)-1,3-thiazol-4-yl]acetamide (CID 166430032) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(oxolan-2-ylmethyl)-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(oxolan-2-ylmethyl)-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(oxolan-2-ylmethyl)-1,3-thiazol-4-yl]acetamide is C#CCCC1(CCNC(=O)Cc2csc(CC3CCCO3)n2)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(oxolan-2-ylmethyl)-1,3-thiazol-4-yl]acetamide?
The InChIKey is UQDABLHRFRDICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-2-3-6-17(20-21-17)7-8-18-15(22)10-13-12-24-16(19-13)11-14-5-4-9-23-14/h1,12,14H,3-11H2,(H,18,22).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(oxolan-2-ylmethyl)-1,3-thiazol-4-yl]acetamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(oxolan-2-ylmethyl)-1,3-thiazol-4-yl]acetamide has a molecular weight of 346.46 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(oxolan-2-ylmethyl)-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 166430032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).