6-[(3,5-dimethoxyphenyl)methoxy]-4-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-1-propan-2-yl-1,4-diazepan-2-one

C22H29N3O5S2 — CID 45161390

IUPAC6-[(3,5-dimethoxyphenyl)methoxy]-4-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-1-propan-2-yl-1,4-diazepan-2-one
SMILESCOc1cc(COC2CN(C(=O)c3csc(SC)n3)CC(=O)N(C(C)C)C2)cc(OC)c1
InChIInChI=1S/C22H29N3O5S2/c1-14(2)25-10-18(30-12-15-6-16(28-3)8-17(7-15)29-4)9-24(11-20(25)26)21(27)19-13-32-22(23-19)31-5/h6-8,13-14,18H,9-12H2,1-5H3
InChIKeyOHXAOWUDXUEQTE-UHFFFAOYSA-N
MW479.62 g/mol
LogP3.16
Rot. Bonds8

About 6-[(3,5-dimethoxyphenyl)methoxy]-4-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-1-propan-2-yl-1,4-diazepan-2-one

6-[(3,5-dimethoxyphenyl)methoxy]-4-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-1-propan-2-yl-1,4-diazepan-2-one (PubChem CID 45161390) has the molecular formula C22H29N3O5S2 and a molecular weight of 479.62 g/mol. Its IUPAC name is 6-[(3,5-dimethoxyphenyl)methoxy]-4-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-1-propan-2-yl-1,4-diazepan-2-one.

Molecular Properties

Compound Name6-[(3,5-dimethoxyphenyl)methoxy]-4-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-1-propan-2-yl-1,4-diazepan-2-one
PubChem CID45161390
Molecular FormulaC22H29N3O5S2
Molecular Weight479.62 g/mol
Exact Mass479.15
IUPAC Name6-[(3,5-dimethoxyphenyl)methoxy]-4-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-1-propan-2-yl-1,4-diazepan-2-one
SMILESCOc1cc(COC2CN(C(=O)c3csc(SC)n3)CC(=O)N(C(C)C)C2)cc(OC)c1
InChIInChI=1S/C22H29N3O5S2/c1-14(2)25-10-18(30-12-15-6-16(28-3)8-17(7-15)29-4)9-24(11-20(25)26)21(27)19-13-32-22(23-19)31-5/h6-8,13-14,18H,9-12H2,1-5H3
InChIKeyOHXAOWUDXUEQTE-UHFFFAOYSA-N
XLogP3.16
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(6S)-6-[(3,5-dimethoxyphenyl)methoxy]-1-propan-2-yl-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26221312
6-[(3,5-dimethoxyphenyl)methoxy]-4-[3-(2-ethylimidazol-1-yl)propanoyl]-1-propan-2-yl-1,4-diazepan-2-one
CID 45161788
(6R)-6-[(3-methoxyphenyl)methoxy]-4-(2-methyl-1,3-thiazole-4-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 26224255
1-propan-2-yl-4-(pyrazine-2-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
CID 45162664
(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-(pyrazine-2-carbonyl)-1,4-diazepan-2-one
CID 26230512
(6R)-1-propan-2-yl-4-(1,3-thiazole-5-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
CID 26136489
6-[(4-fluorophenyl)methoxy]-4-(1H-indole-2-carbonyl)-1-propan-2-yl-1,4-diazepan-2-one
CID 45161024
(6S)-4-(5-acetylthiophene-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 26227807
6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-(2-methyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
CID 45161601
6-[(4-fluorophenyl)methoxy]-1-propan-2-yl-4-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,4-diazepan-2-one
CID 45160810
(6R)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
CID 26147209
4-(2,5-dimethylfuran-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 45163715

Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-dimethoxyphenyl)methoxy]-4-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-1-propan-2-yl-1,4-diazepan-2-one?
The IUPAC name of 6-[(3,5-dimethoxyphenyl)methoxy]-4-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-1-propan-2-yl-1,4-diazepan-2-one (CID 45161390) is 6-[(3,5-dimethoxyphenyl)methoxy]-4-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-1-propan-2-yl-1,4-diazepan-2-one.
What is the SMILES notation for 6-[(3,5-dimethoxyphenyl)methoxy]-4-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-1-propan-2-yl-1,4-diazepan-2-one?
The canonical SMILES for 6-[(3,5-dimethoxyphenyl)methoxy]-4-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-1-propan-2-yl-1,4-diazepan-2-one is COc1cc(COC2CN(C(=O)c3csc(SC)n3)CC(=O)N(C(C)C)C2)cc(OC)c1.
What is the InChIKey of 6-[(3,5-dimethoxyphenyl)methoxy]-4-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-1-propan-2-yl-1,4-diazepan-2-one?
The InChIKey is OHXAOWUDXUEQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S2/c1-14(2)25-10-18(30-12-15-6-16(28-3)8-17(7-15)29-4)9-24(11-20(25)26)21(27)19-13-32-22(23-19)31-5/h6-8,13-14,18H,9-12H2,1-5H3.
What are the key properties of 6-[(3,5-dimethoxyphenyl)methoxy]-4-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-1-propan-2-yl-1,4-diazepan-2-one?
6-[(3,5-dimethoxyphenyl)methoxy]-4-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-1-propan-2-yl-1,4-diazepan-2-one has a molecular weight of 479.62 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-dimethoxyphenyl)methoxy]-4-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-1-propan-2-yl-1,4-diazepan-2-one is sourced from PubChem (CID 45161390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).