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

C14H21N3OS — CID 23554981

IUPAC3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1CCC2CCCC2N(Cc2cscn2)C1=O
InChIInChI=1S/C14H21N3OS/c1-15-12-6-5-10-3-2-4-13(10)17(14(12)18)7-11-8-19-9-16-11/h8-10,12-13,15H,2-7H2,1H3
InChIKeyYBYQVRZXVUVOBQ-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.02
Rot. Bonds3

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

3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (PubChem CID 23554981) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.

Molecular Properties

Compound Name3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
PubChem CID23554981
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1CCC2CCCC2N(Cc2cscn2)C1=O
InChIInChI=1S/C14H21N3OS/c1-15-12-6-5-10-3-2-4-13(10)17(14(12)18)7-11-8-19-9-16-11/h8-10,12-13,15H,2-7H2,1H3
InChIKeyYBYQVRZXVUVOBQ-UHFFFAOYSA-N
XLogP2.02
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The IUPAC name of 3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (CID 23554981) is 3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.
What is the SMILES notation for 3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The canonical SMILES for 3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is CNC1CCC2CCCC2N(Cc2cscn2)C1=O.
What is the InChIKey of 3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The InChIKey is YBYQVRZXVUVOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-15-12-6-5-10-3-2-4-13(10)17(14(12)18)7-11-8-19-9-16-11/h8-10,12-13,15H,2-7H2,1H3.
What are the key properties of 3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one has a molecular weight of 279.41 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is sourced from PubChem (CID 23554981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).