1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one

C54H86N10O5S — CID 157212314

IUPAC1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one
SMILESCNC1CCCCN(CC2=CC(C)(C)C=C2)C1=O.CNC1CCCCN(CC2=CC=CC2(C)C)C1=O.CNC1CCCCN(Cc2cnc(C)o2)C1=O.CNC1CCCCN(Cc2cnc(C)s2)C1=O
InChIInChI=1S/2C15H24N2O.C12H19N3O2.C12H19N3OS/c1-15(2)9-6-7-12(15)11-17-10-5-4-8-13(16-3)14(17)18;1-15(2)8-7-12(10-15)11-17-9-5-4-6-13(16-3)14(17)18;2*1-9-14-7-10(17-9)8-15-6-4-3-5-11(13-2)12(15)16/h6-7,9,13,16H,4-5,8,10-11H2,1-3H3;7-8,10,13,16H,4-6,9,11H2,1-3H3;2*7,11,13H,3-6,8H2,1-2H3
InChIKeyASAISGNIPPSYEZ-UHFFFAOYSA-N
MW987.41 g/mol
LogP6.85
Rot. Bonds12

About 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one

1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one (PubChem CID 157212314) has the molecular formula C54H86N10O5S and a molecular weight of 987.41 g/mol. Its IUPAC name is 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one.

Molecular Properties

Compound Name1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one
PubChem CID157212314
Molecular FormulaC54H86N10O5S
Molecular Weight987.41 g/mol
Exact Mass986.65
IUPAC Name1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one
SMILESCNC1CCCCN(CC2=CC(C)(C)C=C2)C1=O.CNC1CCCCN(CC2=CC=CC2(C)C)C1=O.CNC1CCCCN(Cc2cnc(C)o2)C1=O.CNC1CCCCN(Cc2cnc(C)s2)C1=O
InChIInChI=1S/2C15H24N2O.C12H19N3O2.C12H19N3OS/c1-15(2)9-6-7-12(15)11-17-10-5-4-8-13(16-3)14(17)18;1-15(2)8-7-12(10-15)11-17-9-5-4-6-13(16-3)14(17)18;2*1-9-14-7-10(17-9)8-15-6-4-3-5-11(13-2)12(15)16/h6-7,9,13,16H,4-5,8,10-11H2,1-3H3;7-8,10,13,16H,4-6,9,11H2,1-3H3;2*7,11,13H,3-6,8H2,1-2H3
InChIKeyASAISGNIPPSYEZ-UHFFFAOYSA-N
XLogP6.85
TPSA168.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.41
LogP ≤ 56.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one?
The IUPAC name of 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one (CID 157212314) is 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one.
What is the SMILES notation for 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one?
The canonical SMILES for 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one is CNC1CCCCN(CC2=CC(C)(C)C=C2)C1=O.CNC1CCCCN(CC2=CC=CC2(C)C)C1=O.CNC1CCCCN(Cc2cnc(C)o2)C1=O.CNC1CCCCN(Cc2cnc(C)s2)C1=O.
What is the InChIKey of 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one?
The InChIKey is ASAISGNIPPSYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H24N2O.C12H19N3O2.C12H19N3OS/c1-15(2)9-6-7-12(15)11-17-10-5-4-8-13(16-3)14(17)18;1-15(2)8-7-12(10-15)11-17-9-5-4-6-13(16-3)14(17)18;2*1-9-14-7-10(17-9)8-15-6-4-3-5-11(13-2)12(15)16/h6-7,9,13,16H,4-5,8,10-11H2,1-3H3;7-8,10,13,16H,4-6,9,11H2,1-3H3;2*7,11,13H,3-6,8H2,1-2H3.
What are the key properties of 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one?
1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one has a molecular weight of 987.41 g/mol, XLogP of 6.85, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one is sourced from PubChem (CID 157212314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).