1-[6-acetyl-8-(4-methoxyphenyl)-9-methyl-4-phenyl-1-thia-3,4,6,7,9-pentazaspiro[4.4]nona-2,7-dien-2-yl]ethanone

C21H21N5O3S — CID 4620413

IUPAC1-[6-acetyl-8-(4-methoxyphenyl)-9-methyl-4-phenyl-1-thia-3,4,6,7,9-pentazaspiro[4.4]nona-2,7-dien-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)C3(SC(C(C)=O)=NN3c3ccccc3)N2C)cc1
InChIInChI=1S/C21H21N5O3S/c1-14(27)20-23-26(17-8-6-5-7-9-17)21(30-20)24(3)19(22-25(21)15(2)28)16-10-12-18(29-4)13-11-16/h5-13H,1-4H3
InChIKeyWFONDIYBBDKJKE-UHFFFAOYSA-N
MW423.50 g/mol
LogP2.92
Rot. Bonds4

About 1-[6-acetyl-8-(4-methoxyphenyl)-9-methyl-4-phenyl-1-thia-3,4,6,7,9-pentazaspiro[4.4]nona-2,7-dien-2-yl]ethanone

1-[6-acetyl-8-(4-methoxyphenyl)-9-methyl-4-phenyl-1-thia-3,4,6,7,9-pentazaspiro[4.4]nona-2,7-dien-2-yl]ethanone (PubChem CID 4620413) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 1-[6-acetyl-8-(4-methoxyphenyl)-9-methyl-4-phenyl-1-thia-3,4,6,7,9-pentazaspiro[4.4]nona-2,7-dien-2-yl]ethanone.

Molecular Properties

Compound Name1-[6-acetyl-8-(4-methoxyphenyl)-9-methyl-4-phenyl-1-thia-3,4,6,7,9-pentazaspiro[4.4]nona-2,7-dien-2-yl]ethanone
PubChem CID4620413
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name1-[6-acetyl-8-(4-methoxyphenyl)-9-methyl-4-phenyl-1-thia-3,4,6,7,9-pentazaspiro[4.4]nona-2,7-dien-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)C3(SC(C(C)=O)=NN3c3ccccc3)N2C)cc1
InChIInChI=1S/C21H21N5O3S/c1-14(27)20-23-26(17-8-6-5-7-9-17)21(30-20)24(3)19(22-25(21)15(2)28)16-10-12-18(29-4)13-11-16/h5-13H,1-4H3
InChIKeyWFONDIYBBDKJKE-UHFFFAOYSA-N
XLogP2.92
TPSA77.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[6-acetyl-8-(4-methoxyphenyl)-9-methyl-4-phenyl-1-thia-3,4,6,7,9-pentazaspiro[4.4]nona-2,7-dien-2-yl]ethanone with MolForge

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Related Compounds

1-[5-(4-methoxyphenyl)-1-methyl-2-phenylimidazol-4-yl]ethanone
CID 132512555
methyl 5-(4-methoxyphenyl)-3-methyl-2-phenyl-4H-pyrazole-3-carboxylate
CID 11472785
methyl (5S)-4-(4-methoxyphenyl)-4'-methyl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
CID 40852904
1-[2-[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]phenyl]ethanone
CID 4562650
1-[2-(4-methoxyphenyl)-2-methyl-5-phenyl-1,3,4-oxadiazol-3-yl]ethanone
CID 5299787
(7Z)-7-[(4-methoxyphenyl)methylidene]-2-(naphthalene-2-carbonyl)-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
CID 6018910
5-acetyl-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonitrile
CID 71377669
4-[5-(4-methoxyphenyl)-4-phenyl-5H-1,2,4-oxadiazol-3-yl]benzoic acid
CID 101241653
1-(5-benzyl-4-phenyl-5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)ethanone
CID 3072002
1-[(5S)-4-(4-nitrophenyl)-10-phenyl-8-(4-propan-2-ylphenyl)-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone
CID 41011101
methyl (5R)-2-acetyl-8-methyl-4-(4-nitrophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate
CID 40965063
1-[(5S)-4-(4-bromophenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 40732652

Frequently Asked Questions

What is the IUPAC name of 1-[6-acetyl-8-(4-methoxyphenyl)-9-methyl-4-phenyl-1-thia-3,4,6,7,9-pentazaspiro[4.4]nona-2,7-dien-2-yl]ethanone?
The IUPAC name of 1-[6-acetyl-8-(4-methoxyphenyl)-9-methyl-4-phenyl-1-thia-3,4,6,7,9-pentazaspiro[4.4]nona-2,7-dien-2-yl]ethanone (CID 4620413) is 1-[6-acetyl-8-(4-methoxyphenyl)-9-methyl-4-phenyl-1-thia-3,4,6,7,9-pentazaspiro[4.4]nona-2,7-dien-2-yl]ethanone.
What is the SMILES notation for 1-[6-acetyl-8-(4-methoxyphenyl)-9-methyl-4-phenyl-1-thia-3,4,6,7,9-pentazaspiro[4.4]nona-2,7-dien-2-yl]ethanone?
The canonical SMILES for 1-[6-acetyl-8-(4-methoxyphenyl)-9-methyl-4-phenyl-1-thia-3,4,6,7,9-pentazaspiro[4.4]nona-2,7-dien-2-yl]ethanone is COc1ccc(C2=NN(C(C)=O)C3(SC(C(C)=O)=NN3c3ccccc3)N2C)cc1.
What is the InChIKey of 1-[6-acetyl-8-(4-methoxyphenyl)-9-methyl-4-phenyl-1-thia-3,4,6,7,9-pentazaspiro[4.4]nona-2,7-dien-2-yl]ethanone?
The InChIKey is WFONDIYBBDKJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-14(27)20-23-26(17-8-6-5-7-9-17)21(30-20)24(3)19(22-25(21)15(2)28)16-10-12-18(29-4)13-11-16/h5-13H,1-4H3.
What are the key properties of 1-[6-acetyl-8-(4-methoxyphenyl)-9-methyl-4-phenyl-1-thia-3,4,6,7,9-pentazaspiro[4.4]nona-2,7-dien-2-yl]ethanone?
1-[6-acetyl-8-(4-methoxyphenyl)-9-methyl-4-phenyl-1-thia-3,4,6,7,9-pentazaspiro[4.4]nona-2,7-dien-2-yl]ethanone has a molecular weight of 423.50 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-acetyl-8-(4-methoxyphenyl)-9-methyl-4-phenyl-1-thia-3,4,6,7,9-pentazaspiro[4.4]nona-2,7-dien-2-yl]ethanone is sourced from PubChem (CID 4620413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).