2-(dimethylamino)-8-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C17H23N5O3 — CID 122131164

IUPAC2-(dimethylamino)-8-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCN(C)C1=NC2(CCN(C(=O)c3onc4c3CCCC4)CC2)C(=O)N1
InChIInChI=1S/C17H23N5O3/c1-21(2)16-18-15(24)17(19-16)7-9-22(10-8-17)14(23)13-11-5-3-4-6-12(11)20-25-13/h3-10H2,1-2H3,(H,18,19,24)
InChIKeyJNPAKCNFAMFFCO-UHFFFAOYSA-N
MW345.40 g/mol
LogP0.58
Rot. Bonds1

About 2-(dimethylamino)-8-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-(dimethylamino)-8-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 122131164) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-(dimethylamino)-8-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-(dimethylamino)-8-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID122131164
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name2-(dimethylamino)-8-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCN(C)C1=NC2(CCN(C(=O)c3onc4c3CCCC4)CC2)C(=O)N1
InChIInChI=1S/C17H23N5O3/c1-21(2)16-18-15(24)17(19-16)7-9-22(10-8-17)14(23)13-11-5-3-4-6-12(11)20-25-13/h3-10H2,1-2H3,(H,18,19,24)
InChIKeyJNPAKCNFAMFFCO-UHFFFAOYSA-N
XLogP0.58
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 126431559
8-(2H-benzotriazole-5-carbonyl)-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 91782990
2-(dimethylamino)-8-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 119074781
2-(dimethylamino)-8-(2-ethyl-6-oxo-1H-pyridine-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 118781576
4-(4-methylpyrazol-1-yl)-1-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)piperidine-4-carboxylic acid
CID 122131210
2-(dimethylamino)-8-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 135100603
2-(dimethylamino)-8-[(E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 131949792
(5R)-7-(cyclobutylmethyl)-2-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 126454370
(3S)-1-methyl-1'-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)spiro[indole-3,3'-piperidine]-2-one
CID 126436971
2-(dimethylamino)-8-(4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 118784762
4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]methanone
CID 126437582
2-(dimethylamino)-8-[(5S)-5-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 126439526

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-8-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-(dimethylamino)-8-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 122131164) is 2-(dimethylamino)-8-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-(dimethylamino)-8-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-(dimethylamino)-8-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CN(C)C1=NC2(CCN(C(=O)c3onc4c3CCCC4)CC2)C(=O)N1.
What is the InChIKey of 2-(dimethylamino)-8-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is JNPAKCNFAMFFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-21(2)16-18-15(24)17(19-16)7-9-22(10-8-17)14(23)13-11-5-3-4-6-12(11)20-25-13/h3-10H2,1-2H3,(H,18,19,24).
What are the key properties of 2-(dimethylamino)-8-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-(dimethylamino)-8-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 345.40 g/mol, XLogP of 0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-8-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 122131164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).