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

C80H130N18O8S2 — CID 159424090

IUPAC1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one;5-methyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;5-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;5-methyl-3-(methylamino)-1-(1,3,4-oxadiazol-2-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
SMILESCNC1CC(C)CCN(CC2=CC(C)(C)C=C2)C1=O.CNC1CC(C)CCN(CC2=CC=CC2(C)C)C1=O.CNC1CC(C)CCN(Cc2cnc(C)o2)C1=O.CNC1CC(C)CCN(Cc2cnc(C)s2)C1=O.CNC1CC(C)CCN(Cc2nnco2)C1=O.CNC1CC(C)CCN(Cc2nncs2)C1=O
InChIInChI=1S/2C16H26N2O.C13H21N3O2.C13H21N3OS.C11H18N4O2.C11H18N4OS/c1-12-6-8-18(15(19)14(9-12)17-4)11-13-5-7-16(2,3)10-13;1-12-7-9-18(15(19)14(10-12)17-4)11-13-6-5-8-16(13,2)3;2*1-9-4-5-16(13(17)12(6-9)14-3)8-11-7-15-10(2)18-11;2*1-8-3-4-15(6-10-14-13-7-17-10)11(16)9(5-8)12-2/h5,7,10,12,14,17H,6,8-9,11H2,1-4H3;5-6,8,12,14,17H,7,9-11H2,1-4H3;2*7,9,12,14H,4-6,8H2,1-3H3;2*7-9,12H,3-6H2,1-2H3
InChIKeyLQCYGKSQDGMWPO-UHFFFAOYSA-N
MW1536.17 g/mol
LogP9.14
Rot. Bonds18

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

1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one;5-methyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;5-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;5-methyl-3-(methylamino)-1-(1,3,4-oxadiazol-2-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one (PubChem CID 159424090) has the molecular formula C80H130N18O8S2 and a molecular weight of 1536.17 g/mol. Its IUPAC name is 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one;5-methyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;5-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;5-methyl-3-(methylamino)-1-(1,3,4-oxadiazol-2-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one;5-methyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;5-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;5-methyl-3-(methylamino)-1-(1,3,4-oxadiazol-2-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
PubChem CID159424090
Molecular FormulaC80H130N18O8S2
Molecular Weight1536.17 g/mol
Exact Mass1534.98
IUPAC Name1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one;5-methyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;5-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;5-methyl-3-(methylamino)-1-(1,3,4-oxadiazol-2-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
SMILESCNC1CC(C)CCN(CC2=CC(C)(C)C=C2)C1=O.CNC1CC(C)CCN(CC2=CC=CC2(C)C)C1=O.CNC1CC(C)CCN(Cc2cnc(C)o2)C1=O.CNC1CC(C)CCN(Cc2cnc(C)s2)C1=O.CNC1CC(C)CCN(Cc2nnco2)C1=O.CNC1CC(C)CCN(Cc2nncs2)C1=O
InChIInChI=1S/2C16H26N2O.C13H21N3O2.C13H21N3OS.C11H18N4O2.C11H18N4OS/c1-12-6-8-18(15(19)14(9-12)17-4)11-13-5-7-16(2,3)10-13;1-12-7-9-18(15(19)14(10-12)17-4)11-13-6-5-8-16(13,2)3;2*1-9-4-5-16(13(17)12(6-9)14-3)8-11-7-15-10(2)18-11;2*1-8-3-4-15(6-10-14-13-7-17-10)11(16)9(5-8)12-2/h5,7,10,12,14,17H,6,8-9,11H2,1-4H3;5-6,8,12,14,17H,7,9-11H2,1-4H3;2*7,9,12,14H,4-6,8H2,1-3H3;2*7-9,12H,3-6H2,1-2H3
InChIKeyLQCYGKSQDGMWPO-UHFFFAOYSA-N
XLogP9.14
TPSA297.66 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001536.17
LogP ≤ 59.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Analyze 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one;5-methyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;5-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;5-methyl-3-(methylamino)-1-(1,3,4-oxadiazol-2-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)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]-5-methyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one;5-methyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;5-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;5-methyl-3-(methylamino)-1-(1,3,4-oxadiazol-2-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one?
The IUPAC name of 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one;5-methyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;5-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;5-methyl-3-(methylamino)-1-(1,3,4-oxadiazol-2-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one (CID 159424090) is 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one;5-methyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;5-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;5-methyl-3-(methylamino)-1-(1,3,4-oxadiazol-2-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one.
What is the SMILES notation for 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one;5-methyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;5-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;5-methyl-3-(methylamino)-1-(1,3,4-oxadiazol-2-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one?
The canonical SMILES for 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one;5-methyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;5-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;5-methyl-3-(methylamino)-1-(1,3,4-oxadiazol-2-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one is CNC1CC(C)CCN(CC2=CC(C)(C)C=C2)C1=O.CNC1CC(C)CCN(CC2=CC=CC2(C)C)C1=O.CNC1CC(C)CCN(Cc2cnc(C)o2)C1=O.CNC1CC(C)CCN(Cc2cnc(C)s2)C1=O.CNC1CC(C)CCN(Cc2nnco2)C1=O.CNC1CC(C)CCN(Cc2nncs2)C1=O.
What is the InChIKey of 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one;5-methyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;5-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;5-methyl-3-(methylamino)-1-(1,3,4-oxadiazol-2-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one?
The InChIKey is LQCYGKSQDGMWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H26N2O.C13H21N3O2.C13H21N3OS.C11H18N4O2.C11H18N4OS/c1-12-6-8-18(15(19)14(9-12)17-4)11-13-5-7-16(2,3)10-13;1-12-7-9-18(15(19)14(10-12)17-4)11-13-6-5-8-16(13,2)3;2*1-9-4-5-16(13(17)12(6-9)14-3)8-11-7-15-10(2)18-11;2*1-8-3-4-15(6-10-14-13-7-17-10)11(16)9(5-8)12-2/h5,7,10,12,14,17H,6,8-9,11H2,1-4H3;5-6,8,12,14,17H,7,9-11H2,1-4H3;2*7,9,12,14H,4-6,8H2,1-3H3;2*7-9,12H,3-6H2,1-2H3.
What are the key properties of 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one;5-methyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;5-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;5-methyl-3-(methylamino)-1-(1,3,4-oxadiazol-2-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one?
1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one;5-methyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;5-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;5-methyl-3-(methylamino)-1-(1,3,4-oxadiazol-2-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one has a molecular weight of 1536.17 g/mol, XLogP of 9.14, 18 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one;5-methyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;5-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;5-methyl-3-(methylamino)-1-(1,3,4-oxadiazol-2-ylmethyl)azepan-2-one;5-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one is sourced from PubChem (CID 159424090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).