2-cyclohexyl-8-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione

C18H26N4O5S — CID 154579302

IUPAC2-cyclohexyl-8-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN2C(=O)N(C3CCCCC3)C(=O)C2C1
InChIInChI=1S/C18H26N4O5S/c1-12-16(13(2)27-19-12)28(25,26)20-9-6-10-21-15(11-20)17(23)22(18(21)24)14-7-4-3-5-8-14/h14-15H,3-11H2,1-2H3
InChIKeyOQYFKMDHXPHYPA-UHFFFAOYSA-N
MW410.50 g/mol
LogP1.65
Rot. Bonds3

About 2-cyclohexyl-8-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione

2-cyclohexyl-8-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione (PubChem CID 154579302) has the molecular formula C18H26N4O5S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-cyclohexyl-8-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione.

Molecular Properties

Compound Name2-cyclohexyl-8-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione
PubChem CID154579302
Molecular FormulaC18H26N4O5S
Molecular Weight410.50 g/mol
Exact Mass410.16
IUPAC Name2-cyclohexyl-8-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN2C(=O)N(C3CCCCC3)C(=O)C2C1
InChIInChI=1S/C18H26N4O5S/c1-12-16(13(2)27-19-12)28(25,26)20-9-6-10-21-15(11-20)17(23)22(18(21)24)14-7-4-3-5-8-14/h14-15H,3-11H2,1-2H3
InChIKeyOQYFKMDHXPHYPA-UHFFFAOYSA-N
XLogP1.65
TPSA104.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 11926625
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 3756181
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylpiperidin-3-amine;hydrochloride
CID 120714917
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]methanol
CID 5185428
2-cyclohexyl-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione
CID 154579311
(4aS,8aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 51972802
(3R)-N-cycloheptyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 40502064
(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 7030539
3,5-dimethyl-4-(3-phenylazepan-1-yl)sulfonyl-1,2-oxazole
CID 90608649
cyclopentyl-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carbonyl]piperazin-1-yl]methanone
CID 55566653
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 51264936
4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 63401014

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-8-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione?
The IUPAC name of 2-cyclohexyl-8-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione (CID 154579302) is 2-cyclohexyl-8-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione.
What is the SMILES notation for 2-cyclohexyl-8-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione?
The canonical SMILES for 2-cyclohexyl-8-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione is Cc1noc(C)c1S(=O)(=O)N1CCCN2C(=O)N(C3CCCCC3)C(=O)C2C1.
What is the InChIKey of 2-cyclohexyl-8-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione?
The InChIKey is OQYFKMDHXPHYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O5S/c1-12-16(13(2)27-19-12)28(25,26)20-9-6-10-21-15(11-20)17(23)22(18(21)24)14-7-4-3-5-8-14/h14-15H,3-11H2,1-2H3.
What are the key properties of 2-cyclohexyl-8-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione?
2-cyclohexyl-8-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione has a molecular weight of 410.50 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-8-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione is sourced from PubChem (CID 154579302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).