(6R)-1-propan-2-yl-4-(1,3-thiazole-5-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one

C20H22F3N3O4S — CID 26136489

IUPAC(6R)-1-propan-2-yl-4-(1,3-thiazole-5-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
SMILESCC(C)N1C[C@H](OCc2ccc(OC(F)(F)F)cc2)CN(C(=O)c2cncs2)CC1=O
InChIInChI=1S/C20H22F3N3O4S/c1-13(2)26-9-16(8-25(10-18(26)27)19(28)17-7-24-12-31-17)29-11-14-3-5-15(6-4-14)30-20(21,22)23/h3-7,12-13,16H,8-11H2,1-2H3/t16-/m1/s1
InChIKeyCFRRBVAXRHQLEE-MRXNPFEDSA-N
MW457.47 g/mol
LogP3.32
Rot. Bonds6

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

(6R)-1-propan-2-yl-4-(1,3-thiazole-5-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one (PubChem CID 26136489) has the molecular formula C20H22F3N3O4S and a molecular weight of 457.47 g/mol. Its IUPAC name is (6R)-1-propan-2-yl-4-(1,3-thiazole-5-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6R)-1-propan-2-yl-4-(1,3-thiazole-5-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
PubChem CID26136489
Molecular FormulaC20H22F3N3O4S
Molecular Weight457.47 g/mol
Exact Mass457.13
IUPAC Name(6R)-1-propan-2-yl-4-(1,3-thiazole-5-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
SMILESCC(C)N1C[C@H](OCc2ccc(OC(F)(F)F)cc2)CN(C(=O)c2cncs2)CC1=O
InChIInChI=1S/C20H22F3N3O4S/c1-13(2)26-9-16(8-25(10-18(26)27)19(28)17-7-24-12-31-17)29-11-14-3-5-15(6-4-14)30-20(21,22)23/h3-7,12-13,16H,8-11H2,1-2H3/t16-/m1/s1
InChIKeyCFRRBVAXRHQLEE-MRXNPFEDSA-N
XLogP3.32
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-propan-2-yl-4-(pyrazine-2-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
CID 45162664
1-propan-2-yl-4-(3-pyridin-4-ylpropanoyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
CID 45160134
(6R)-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-1-propan-2-yl-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
CID 26134284
(6R)-1-propan-2-yl-4-(pyridin-3-ylmethyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
CID 26228502
(6S)-4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-propan-2-yl-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
CID 26141579
(6S)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one
CID 26225341
6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one
CID 45160798
(6S)-6-[(3,5-dimethoxyphenyl)methoxy]-1-propan-2-yl-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26221312
6-[(4-fluorophenyl)methoxy]-4-(1H-indole-2-carbonyl)-1-propan-2-yl-1,4-diazepan-2-one
CID 45161024
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
6-[(3,5-dimethoxyphenyl)methoxy]-4-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-1-propan-2-yl-1,4-diazepan-2-one
CID 45161390
(6R)-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-6-[(4-fluorophenyl)methoxy]-1-propan-2-yl-1,4-diazepan-2-one
CID 26143337

Frequently Asked Questions

What is the IUPAC name of (6R)-1-propan-2-yl-4-(1,3-thiazole-5-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one?
The IUPAC name of (6R)-1-propan-2-yl-4-(1,3-thiazole-5-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one (CID 26136489) is (6R)-1-propan-2-yl-4-(1,3-thiazole-5-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one.
What is the SMILES notation for (6R)-1-propan-2-yl-4-(1,3-thiazole-5-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one?
The canonical SMILES for (6R)-1-propan-2-yl-4-(1,3-thiazole-5-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one is CC(C)N1C[C@H](OCc2ccc(OC(F)(F)F)cc2)CN(C(=O)c2cncs2)CC1=O.
What is the InChIKey of (6R)-1-propan-2-yl-4-(1,3-thiazole-5-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one?
The InChIKey is CFRRBVAXRHQLEE-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22F3N3O4S/c1-13(2)26-9-16(8-25(10-18(26)27)19(28)17-7-24-12-31-17)29-11-14-3-5-15(6-4-14)30-20(21,22)23/h3-7,12-13,16H,8-11H2,1-2H3/t16-/m1/s1.
What are the key properties of (6R)-1-propan-2-yl-4-(1,3-thiazole-5-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one?
(6R)-1-propan-2-yl-4-(1,3-thiazole-5-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one has a molecular weight of 457.47 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-propan-2-yl-4-(1,3-thiazole-5-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one is sourced from PubChem (CID 26136489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).