methyl 3-[(6R)-2-oxo-6-(pyridin-4-ylmethoxy)-4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanoate

C20H23N3O5S — CID 26140099

IUPACmethyl 3-[(6R)-2-oxo-6-(pyridin-4-ylmethoxy)-4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanoate
SMILESCOC(=O)CCN1C[C@H](OCc2ccncc2)CN(C(=O)c2ccsc2)CC1=O
InChIInChI=1S/C20H23N3O5S/c1-27-19(25)4-8-22-10-17(28-13-15-2-6-21-7-3-15)11-23(12-18(22)24)20(26)16-5-9-29-14-16/h2-3,5-7,9,14,17H,4,8,10-13H2,1H3/t17-/m0/s1
InChIKeyDKZHLRDJBRTREG-KRWDZBQOSA-N
MW417.49 g/mol
LogP1.58
Rot. Bonds7

About methyl 3-[(6R)-2-oxo-6-(pyridin-4-ylmethoxy)-4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanoate

methyl 3-[(6R)-2-oxo-6-(pyridin-4-ylmethoxy)-4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanoate (PubChem CID 26140099) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is methyl 3-[(6R)-2-oxo-6-(pyridin-4-ylmethoxy)-4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(6R)-2-oxo-6-(pyridin-4-ylmethoxy)-4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanoate
PubChem CID26140099
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Namemethyl 3-[(6R)-2-oxo-6-(pyridin-4-ylmethoxy)-4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanoate
SMILESCOC(=O)CCN1C[C@H](OCc2ccncc2)CN(C(=O)c2ccsc2)CC1=O
InChIInChI=1S/C20H23N3O5S/c1-27-19(25)4-8-22-10-17(28-13-15-2-6-21-7-3-15)11-23(12-18(22)24)20(26)16-5-9-29-14-16/h2-3,5-7,9,14,17H,4,8,10-13H2,1H3/t17-/m0/s1
InChIKeyDKZHLRDJBRTREG-KRWDZBQOSA-N
XLogP1.58
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(6R)-2-oxo-6-(pyridin-4-ylmethoxy)-4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanoate with MolForge

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Related Compounds

methyl 3-[4-(3-methylfuran-2-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate
CID 45163631
methyl 3-[4-(cyclohex-3-ene-1-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate
CID 45162033
(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
N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(thiophene-3-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide
CID 45161015
methyl 3-[4-(1H-indole-2-carbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate
CID 45165338
methyl 3-[4-(cyclohexanecarbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate
CID 45163850
4-(2-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 45161166
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
(6S)-6-[(3,5-dimethoxyphenyl)methoxy]-1-propan-2-yl-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26221312
methyl 3-[6-[(3-methoxyphenyl)methoxy]-4-[2-(3-methylpyrazol-1-yl)acetyl]-2-oxo-1,4-diazepan-1-yl]propanoate
CID 45164297
1-[(1-methylpyrazol-4-yl)methyl]-4-(2-methylsulfanylpyridine-3-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 45162101

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6R)-2-oxo-6-(pyridin-4-ylmethoxy)-4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanoate?
The IUPAC name of methyl 3-[(6R)-2-oxo-6-(pyridin-4-ylmethoxy)-4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanoate (CID 26140099) is methyl 3-[(6R)-2-oxo-6-(pyridin-4-ylmethoxy)-4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanoate.
What is the SMILES notation for methyl 3-[(6R)-2-oxo-6-(pyridin-4-ylmethoxy)-4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanoate?
The canonical SMILES for methyl 3-[(6R)-2-oxo-6-(pyridin-4-ylmethoxy)-4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanoate is COC(=O)CCN1C[C@H](OCc2ccncc2)CN(C(=O)c2ccsc2)CC1=O.
What is the InChIKey of methyl 3-[(6R)-2-oxo-6-(pyridin-4-ylmethoxy)-4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanoate?
The InChIKey is DKZHLRDJBRTREG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-27-19(25)4-8-22-10-17(28-13-15-2-6-21-7-3-15)11-23(12-18(22)24)20(26)16-5-9-29-14-16/h2-3,5-7,9,14,17H,4,8,10-13H2,1H3/t17-/m0/s1.
What are the key properties of methyl 3-[(6R)-2-oxo-6-(pyridin-4-ylmethoxy)-4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanoate?
methyl 3-[(6R)-2-oxo-6-(pyridin-4-ylmethoxy)-4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanoate has a molecular weight of 417.49 g/mol, XLogP of 1.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6R)-2-oxo-6-(pyridin-4-ylmethoxy)-4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanoate is sourced from PubChem (CID 26140099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).