1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one

C29H38N4O5S — CID 110201801

IUPAC1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
SMILESCOc1ccc(CN2CCCN(S(C)(=O)=O)C(c3ccccc3)CC(=O)NCC2)cc1Cc1c(C)noc1C
InChIInChI=1S/C29H38N4O5S/c1-21-26(22(2)38-31-21)18-25-17-23(11-12-28(25)37-3)20-32-14-8-15-33(39(4,35)36)27(19-29(34)30-13-16-32)24-9-6-5-7-10-24/h5-7,9-12,17,27H,8,13-16,18-20H2,1-4H3,(H,30,34)
InChIKeyWHIMQKWWPWDHAU-UHFFFAOYSA-N
MW554.71 g/mol
LogP3.61
Rot. Bonds7

About 1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one

1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one (PubChem CID 110201801) has the molecular formula C29H38N4O5S and a molecular weight of 554.71 g/mol. Its IUPAC name is 1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
PubChem CID110201801
Molecular FormulaC29H38N4O5S
Molecular Weight554.71 g/mol
Exact Mass554.26
IUPAC Name1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
SMILESCOc1ccc(CN2CCCN(S(C)(=O)=O)C(c3ccccc3)CC(=O)NCC2)cc1Cc1c(C)noc1C
InChIInChI=1S/C29H38N4O5S/c1-21-26(22(2)38-31-21)18-25-17-23(11-12-28(25)37-3)20-32-14-8-15-33(39(4,35)36)27(19-29(34)30-13-16-32)24-9-6-5-7-10-24/h5-7,9-12,17,27H,8,13-16,18-20H2,1-4H3,(H,30,34)
InChIKeyWHIMQKWWPWDHAU-UHFFFAOYSA-N
XLogP3.61
TPSA104.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.71
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3-methylphenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 110201787
N-benzyl-1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199724
1-[(2,4-difluorophenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 110201783
1-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 110201799
2-[1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 110084616
1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]propan-2-amine
CID 170864865
1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 110202020
N-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-1-(2-fluorophenyl)cyclopentan-1-amine
CID 46955154
4-[[2-methoxy-4-[(4-methyl-2-phenylpiperazin-1-yl)methyl]phenoxy]methyl]-3,5-dimethyl-1,2-oxazole;hydrobromide
CID 171667559
1-[(2-ethoxyphenyl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
CID 110201942
2-methoxy-5-[(5-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 65344217
4-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
CID 47001516

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one (CID 110201801) is 1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one is COc1ccc(CN2CCCN(S(C)(=O)=O)C(c3ccccc3)CC(=O)NCC2)cc1Cc1c(C)noc1C.
What is the InChIKey of 1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
The InChIKey is WHIMQKWWPWDHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O5S/c1-21-26(22(2)38-31-21)18-25-17-23(11-12-28(25)37-3)20-32-14-8-15-33(39(4,35)36)27(19-29(34)30-13-16-32)24-9-6-5-7-10-24/h5-7,9-12,17,27H,8,13-16,18-20H2,1-4H3,(H,30,34).
What are the key properties of 1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one has a molecular weight of 554.71 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110201801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).