3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one

C15H23N3OS — CID 23554923

IUPAC3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1CCC2CCCC2N(Cc2cnc(C)s2)C1=O
InChIInChI=1S/C15H23N3OS/c1-10-17-8-12(20-10)9-18-14-5-3-4-11(14)6-7-13(16-2)15(18)19/h8,11,13-14,16H,3-7,9H2,1-2H3
InChIKeyYVSIXLCBDBFSTO-UHFFFAOYSA-N
MW293.44 g/mol
LogP2.33
Rot. Bonds3

About 3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one

3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (PubChem CID 23554923) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.

Molecular Properties

Compound Name3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
PubChem CID23554923
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1CCC2CCCC2N(Cc2cnc(C)s2)C1=O
InChIInChI=1S/C15H23N3OS/c1-10-17-8-12(20-10)9-18-14-5-3-4-11(14)6-7-13(16-2)15(18)19/h8,11,13-14,16H,3-7,9H2,1-2H3
InChIKeyYVSIXLCBDBFSTO-UHFFFAOYSA-N
XLogP2.33
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The IUPAC name of 3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (CID 23554923) is 3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.
What is the SMILES notation for 3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The canonical SMILES for 3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is CNC1CCC2CCCC2N(Cc2cnc(C)s2)C1=O.
What is the InChIKey of 3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The InChIKey is YVSIXLCBDBFSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-10-17-8-12(20-10)9-18-14-5-3-4-11(14)6-7-13(16-2)15(18)19/h8,11,13-14,16H,3-7,9H2,1-2H3.
What are the key properties of 3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one has a molecular weight of 293.44 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is sourced from PubChem (CID 23554923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).