6-[(3-methoxyphenyl)methoxy]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one

C25H28N4O4S — CID 45163221

IUPAC6-[(3-methoxyphenyl)methoxy]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
SMILESCOc1cccc(COC2CN(C(=O)Cc3csc(C)n3)CC(=O)N(Cc3ccccn3)C2)c1
InChIInChI=1S/C25H28N4O4S/c1-18-27-21(17-34-18)11-24(30)29-14-23(33-16-19-6-5-8-22(10-19)32-2)13-28(25(31)15-29)12-20-7-3-4-9-26-20/h3-10,17,23H,11-16H2,1-2H3
InChIKeyFWXYEJBHESNKRM-UHFFFAOYSA-N
MW480.59 g/mol
LogP2.85
Rot. Bonds8

About 6-[(3-methoxyphenyl)methoxy]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one

6-[(3-methoxyphenyl)methoxy]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one (PubChem CID 45163221) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is 6-[(3-methoxyphenyl)methoxy]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name6-[(3-methoxyphenyl)methoxy]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
PubChem CID45163221
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name6-[(3-methoxyphenyl)methoxy]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
SMILESCOc1cccc(COC2CN(C(=O)Cc3csc(C)n3)CC(=O)N(Cc3ccccn3)C2)c1
InChIInChI=1S/C25H28N4O4S/c1-18-27-21(17-34-18)11-24(30)29-14-23(33-16-19-6-5-8-22(10-19)32-2)13-28(25(31)15-29)12-20-7-3-4-9-26-20/h3-10,17,23H,11-16H2,1-2H3
InChIKeyFWXYEJBHESNKRM-UHFFFAOYSA-N
XLogP2.85
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(6R)-6-[(3-methoxyphenyl)methoxy]-4-(2-phenylsulfanylacetyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 26146741
4-(2-cyclopentylacetyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 45161660
(6R)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one
CID 26133078
6-[(3-methoxyphenyl)methoxy]-4-(3-pyrazin-2-ylpropanoyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 45165381
6-[(3-methoxyphenyl)methoxy]-4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 45161942
6-[(3-methoxyphenyl)methoxy]-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 45160464
(6S)-4-(1,3-benzodioxole-5-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 26222081
6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-2-one
CID 45162424
(6R)-6-[(3-methoxyphenyl)methoxy]-4-(2-methyl-1,3-thiazole-4-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 26224255
methyl 4-[[6-[(3-methoxyphenyl)methoxy]-3-oxo-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]benzoate
CID 45161661
(6S)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-[2-(1,3-thiazol-4-yl)acetyl]-1,4-diazepan-2-one
CID 26146679
4-[(2,3-difluorophenyl)methyl]-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 45164049

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methoxyphenyl)methoxy]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?
The IUPAC name of 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) is 6-[(3-methoxyphenyl)methoxy]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one.
What is the SMILES notation for 6-[(3-methoxyphenyl)methoxy]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?
The canonical SMILES for 6-[(3-methoxyphenyl)methoxy]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one is COc1cccc(COC2CN(C(=O)Cc3csc(C)n3)CC(=O)N(Cc3ccccn3)C2)c1.
What is the InChIKey of 6-[(3-methoxyphenyl)methoxy]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?
The InChIKey is FWXYEJBHESNKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-18-27-21(17-34-18)11-24(30)29-14-23(33-16-19-6-5-8-22(10-19)32-2)13-28(25(31)15-29)12-20-7-3-4-9-26-20/h3-10,17,23H,11-16H2,1-2H3.
What are the key properties of 6-[(3-methoxyphenyl)methoxy]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?
6-[(3-methoxyphenyl)methoxy]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one has a molecular weight of 480.59 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methoxyphenyl)methoxy]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 45163221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).