(6R)-1-cyclohexyl-6-phenylmethoxy-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one

C22H27N3O3S — CID 26219889

IUPAC(6R)-1-cyclohexyl-6-phenylmethoxy-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
SMILESO=C(c1cscn1)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2ccccc2)C1
InChIInChI=1S/C22H27N3O3S/c26-21-13-24(22(27)20-15-29-16-23-20)11-19(28-14-17-7-3-1-4-8-17)12-25(21)18-9-5-2-6-10-18/h1,3-4,7-8,15-16,18-19H,2,5-6,9-14H2/t19-/m1/s1
InChIKeyFJPOTOFYJZBBMY-LJQANCHMSA-N
MW413.54 g/mol
LogP3.35
Rot. Bonds5

About (6R)-1-cyclohexyl-6-phenylmethoxy-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one

(6R)-1-cyclohexyl-6-phenylmethoxy-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one (PubChem CID 26219889) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is (6R)-1-cyclohexyl-6-phenylmethoxy-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6R)-1-cyclohexyl-6-phenylmethoxy-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
PubChem CID26219889
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name(6R)-1-cyclohexyl-6-phenylmethoxy-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
SMILESO=C(c1cscn1)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2ccccc2)C1
InChIInChI=1S/C22H27N3O3S/c26-21-13-24(22(27)20-15-29-16-23-20)11-19(28-14-17-7-3-1-4-8-17)12-25(21)18-9-5-2-6-10-18/h1,3-4,7-8,15-16,18-19H,2,5-6,9-14H2/t19-/m1/s1
InChIKeyFJPOTOFYJZBBMY-LJQANCHMSA-N
XLogP3.35
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6S)-1-cyclohexyl-6-phenylmethoxy-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26146714
(6R)-1-cyclohexyl-4-(5-methyl-1H-pyrazole-3-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26147254
(6R)-1-cyclohexyl-4-(2-methylpyridine-3-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26144031
(6S)-1-cyclohexyl-4-(2-methylpropanoyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26220986
(6R)-1-cyclohexyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26145446
(6R)-1-cyclohexyl-4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26229155
(4-phenylmethoxypiperidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 70762006
1-cyclohexyl-6-phenylmethoxy-4-(2-pyridin-3-ylacetyl)-1,4-diazepan-2-one
CID 45165380
(6S)-4-[(2S)-1-acetylpyrrolidine-2-carbonyl]-1-cyclohexyl-6-phenylmethoxy-1,4-diazepan-2-one
CID 26141920
(6R)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
CID 26147209
(6S)-1-cyclohexyl-4-(3-prop-2-enoxybenzoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26132778
(6S)-1-cyclohexyl-4-(3-ethynylbenzoyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26133474

Frequently Asked Questions

What is the IUPAC name of (6R)-1-cyclohexyl-6-phenylmethoxy-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one?
The IUPAC name of (6R)-1-cyclohexyl-6-phenylmethoxy-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one (CID 26219889) is (6R)-1-cyclohexyl-6-phenylmethoxy-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one.
What is the SMILES notation for (6R)-1-cyclohexyl-6-phenylmethoxy-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one?
The canonical SMILES for (6R)-1-cyclohexyl-6-phenylmethoxy-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one is O=C(c1cscn1)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2ccccc2)C1.
What is the InChIKey of (6R)-1-cyclohexyl-6-phenylmethoxy-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one?
The InChIKey is FJPOTOFYJZBBMY-LJQANCHMSA-N. The full InChI is InChI=1S/C22H27N3O3S/c26-21-13-24(22(27)20-15-29-16-23-20)11-19(28-14-17-7-3-1-4-8-17)12-25(21)18-9-5-2-6-10-18/h1,3-4,7-8,15-16,18-19H,2,5-6,9-14H2/t19-/m1/s1.
What are the key properties of (6R)-1-cyclohexyl-6-phenylmethoxy-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one?
(6R)-1-cyclohexyl-6-phenylmethoxy-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one has a molecular weight of 413.54 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-cyclohexyl-6-phenylmethoxy-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 26219889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).