methyl 3-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate

C24H31N3O6S — CID 45160686

IUPACmethyl 3-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate
SMILESCOC(=O)CCN1CC(OCc2cccc(OC)c2)CN(C(=O)Cc2sc(C)nc2C)CC1=O
InChIInChI=1S/C24H31N3O6S/c1-16-21(34-17(2)25-16)11-22(28)27-13-20(33-15-18-6-5-7-19(10-18)31-3)12-26(23(29)14-27)9-8-24(30)32-4/h5-7,10,20H,8-9,11-15H2,1-4H3
InChIKeySUNPHNWGOBUZCW-UHFFFAOYSA-N
MW489.59 g/mol
LogP2.13
Rot. Bonds9

About methyl 3-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate

methyl 3-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate (PubChem CID 45160686) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is methyl 3-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate
PubChem CID45160686
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Namemethyl 3-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate
SMILESCOC(=O)CCN1CC(OCc2cccc(OC)c2)CN(C(=O)Cc2sc(C)nc2C)CC1=O
InChIInChI=1S/C24H31N3O6S/c1-16-21(34-17(2)25-16)11-22(28)27-13-20(33-15-18-6-5-7-19(10-18)31-3)12-26(23(29)14-27)9-8-24(30)32-4/h5-7,10,20H,8-9,11-15H2,1-4H3
InChIKeySUNPHNWGOBUZCW-UHFFFAOYSA-N
XLogP2.13
TPSA98.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate with MolForge

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Related Compounds

methyl 3-[6-[(3-methoxyphenyl)methoxy]-4-[2-(3-methylpyrazol-1-yl)acetyl]-2-oxo-1,4-diazepan-1-yl]propanoate
CID 45164297
methyl 3-[4-(cyclohexanecarbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate
CID 45163850
methyl 3-[4-(1H-indole-2-carbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate
CID 45165338
6-[(3-methoxyphenyl)methoxy]-4-(2-methylsulfanylacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 45160740
2-[[(6S)-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide
CID 26143561
6-[(3-methoxyphenyl)methoxy]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 45163221
(6R)-6-[(3-methoxyphenyl)methoxy]-4-(2-methyl-1,3-thiazole-4-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 26224255
(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one
CID 26144674
(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26230596
(6R)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26230598
6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one
CID 45160798
6-[(3-methoxyphenyl)methoxy]-4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 45161942

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate?
The IUPAC name of methyl 3-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate (CID 45160686) is methyl 3-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate is COC(=O)CCN1CC(OCc2cccc(OC)c2)CN(C(=O)Cc2sc(C)nc2C)CC1=O.
What is the InChIKey of methyl 3-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate?
The InChIKey is SUNPHNWGOBUZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-16-21(34-17(2)25-16)11-22(28)27-13-20(33-15-18-6-5-7-19(10-18)31-3)12-26(23(29)14-27)9-8-24(30)32-4/h5-7,10,20H,8-9,11-15H2,1-4H3.
What are the key properties of methyl 3-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate?
methyl 3-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate has a molecular weight of 489.59 g/mol, XLogP of 2.13, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate is sourced from PubChem (CID 45160686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).