N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-carboxamide

C16H18N6O2 — CID 166409923

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-carboxamide
SMILESC#CCCC1(CCNC(=O)c2oc(-c3cnn(C)c3)nc2C)N=N1
InChIInChI=1S/C16H18N6O2/c1-4-5-6-16(20-21-16)7-8-17-14(23)13-11(2)19-15(24-13)12-9-18-22(3)10-12/h1,9-10H,5-8H2,2-3H3,(H,17,23)
InChIKeyAKHLESGJAZCGTN-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.08
Rot. Bonds7

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-carboxamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-carboxamide (PubChem CID 166409923) has the molecular formula C16H18N6O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-carboxamide
PubChem CID166409923
Molecular FormulaC16H18N6O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-carboxamide
SMILESC#CCCC1(CCNC(=O)c2oc(-c3cnn(C)c3)nc2C)N=N1
InChIInChI=1S/C16H18N6O2/c1-4-5-6-16(20-21-16)7-8-17-14(23)13-11(2)19-15(24-13)12-9-18-22(3)10-12/h1,9-10H,5-8H2,2-3H3,(H,17,23)
InChIKeyAKHLESGJAZCGTN-UHFFFAOYSA-N
XLogP2.08
TPSA97.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.08
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

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methylamino]benzamide
CID 166416708
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methylpyrazol-4-yl)oxolane-2-carboxamide
CID 166410066
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 167899796
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide
CID 166409944
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(1,3-dimethylpyrazol-4-yl)-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide
CID 166410065
2-(1-methylpyrazol-4-yl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953946
N-(2-benzamidocyclobutyl)-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-carboxamide
CID 166398917
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 166416469
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 167822715
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(3-hydroxypyrrolidin-1-yl)methyl]-1-methylpyrazole-3-carboxamide
CID 167901933
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(pyrrolidine-1-carbonyl)benzamide
CID 166409963
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)acetamide
CID 166430030

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-carboxamide (CID 166409923) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-carboxamide is C#CCCC1(CCNC(=O)c2oc(-c3cnn(C)c3)nc2C)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-carboxamide?
The InChIKey is AKHLESGJAZCGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2/c1-4-5-6-16(20-21-16)7-8-17-14(23)13-11(2)19-15(24-13)12-9-18-22(3)10-12/h1,9-10H,5-8H2,2-3H3,(H,17,23).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-carboxamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-carboxamide has a molecular weight of 326.36 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 166409923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).