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

C24H28N4O5S — CID 45161601

IUPAC6-[(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
SMILESCOc1cccc(CN2CC(OCc3c(C)noc3C)CN(C(=O)c3csc(C)n3)CC2=O)c1
InChIInChI=1S/C24H28N4O5S/c1-15-21(16(2)33-26-15)13-32-20-10-27(9-18-6-5-7-19(8-18)31-4)23(29)12-28(11-20)24(30)22-14-34-17(3)25-22/h5-8,14,20H,9-13H2,1-4H3
InChIKeyYALYWNOTPJCTQS-UHFFFAOYSA-N
MW484.58 g/mol
LogP3.13
Rot. Bonds7

About 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

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 (PubChem CID 45161601) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID45161601
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC Name6-[(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
SMILESCOc1cccc(CN2CC(OCc3c(C)noc3C)CN(C(=O)c3csc(C)n3)CC2=O)c1
InChIInChI=1S/C24H28N4O5S/c1-15-21(16(2)33-26-15)13-32-20-10-27(9-18-6-5-7-19(8-18)31-4)23(29)12-28(11-20)24(30)22-14-34-17(3)25-22/h5-8,14,20H,9-13H2,1-4H3
InChIKeyYALYWNOTPJCTQS-UHFFFAOYSA-N
XLogP3.13
TPSA98.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one
CID 45160143
(6R)-4-benzoyl-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 26133601
(6R)-6-[(3-methoxyphenyl)methoxy]-4-(2-methyl-1,3-thiazole-4-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 26224255
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)-4-(1-benzofuran-2-carbonyl)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 26133576
(2-methyl-1,3-thiazol-4-yl)-[(7R)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 124809043
6-[(3-methoxyphenyl)methoxy]-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 45160464
6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(thiophene-2-carbonyl)-1,4-diazepan-2-one
CID 45161794
(6R)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(thiophene-2-carbonyl)-1,4-diazepan-2-one
CID 26146101
(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-(pyrazine-2-carbonyl)-1,4-diazepan-2-one
CID 26230512
1-[(3-methoxyphenyl)methyl]-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)piperazin-2-one
CID 70718784
(6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one
CID 26137069

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(CN2CC(OCc3c(C)noc3C)CN(C(=O)c3csc(C)n3)CC2=O)c1.
What is the InChIKey of 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?
The InChIKey is YALYWNOTPJCTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-15-21(16(2)33-26-15)13-32-20-10-27(9-18-6-5-7-19(8-18)31-4)23(29)12-28(11-20)24(30)22-14-34-17(3)25-22/h5-8,14,20H,9-13H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 484.58 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45161601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).