3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]propan-1-one

C18H25N5O2 — CID 154769464

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]propan-1-one
SMILESC#CCCC1(CCC(=O)N2CCN(Cc3nc(C)c(C)o3)CC2)N=N1
InChIInChI=1S/C18H25N5O2/c1-4-5-7-18(20-21-18)8-6-17(24)23-11-9-22(10-12-23)13-16-19-14(2)15(3)25-16/h1H,5-13H2,2-3H3
InChIKeySYSAEBZJBNIMIE-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.29
Rot. Bonds7

About 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]propan-1-one

3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 154769464) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]propan-1-one
PubChem CID154769464
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]propan-1-one
SMILESC#CCCC1(CCC(=O)N2CCN(Cc3nc(C)c(C)o3)CC2)N=N1
InChIInChI=1S/C18H25N5O2/c1-4-5-7-18(20-21-18)8-6-17(24)23-11-9-22(10-12-23)13-16-19-14(2)15(3)25-16/h1H,5-13H2,2-3H3
InChIKeySYSAEBZJBNIMIE-UHFFFAOYSA-N
XLogP2.29
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(cyclopropylamino)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]propan-1-one
CID 126819950
2-amino-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 126782606
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 166409249
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methylpiperidine-4-carboxylic acid
CID 154788780
1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride
CID 119877158
3-amino-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-2-methyl-3-phenylpropan-1-one
CID 119877129
2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]propanoic acid
CID 62310484
[1-(aminomethyl)cyclopentyl]-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]methanone
CID 122148379
3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one
CID 146152975
[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-[(3S)-pyrrolidin-3-yl]methanone
CID 124697297
[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 56819755
2-amino-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119877124

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]propan-1-one (CID 154769464) is 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]propan-1-one is C#CCCC1(CCC(=O)N2CCN(Cc3nc(C)c(C)o3)CC2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is SYSAEBZJBNIMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-4-5-7-18(20-21-18)8-6-17(24)23-11-9-22(10-12-23)13-16-19-14(2)15(3)25-16/h1H,5-13H2,2-3H3.
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]propan-1-one?
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 343.43 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 154769464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).