2-[(3-aminocyclopentyl)methyl]-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzothiazin-3-one

C26H41N3OS — CID 23555366

IUPAC2-[(3-aminocyclopentyl)methyl]-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzothiazin-3-one
SMILESC[C@@H]1CCC[C@H](C)N1CCCCCN1C(=O)C(CC2CCC(N)C2)Sc2ccccc21
InChIInChI=1S/C26H41N3OS/c1-19-9-8-10-20(2)28(19)15-6-3-7-16-29-23-11-4-5-12-24(23)31-25(26(29)30)18-21-13-14-22(27)17-21/h4-5,11-12,19-22,25H,3,6-10,13-18,27H2,1-2H3/t19-,20+,21?,22?,25?
InChIKeyLQJWGJRJZKYBSY-FFDMGAJQSA-N
MW443.70 g/mol
LogP5.44
Rot. Bonds8

About 2-[(3-aminocyclopentyl)methyl]-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzothiazin-3-one

2-[(3-aminocyclopentyl)methyl]-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzothiazin-3-one (PubChem CID 23555366) has the molecular formula C26H41N3OS and a molecular weight of 443.70 g/mol. Its IUPAC name is 2-[(3-aminocyclopentyl)methyl]-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[(3-aminocyclopentyl)methyl]-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzothiazin-3-one
PubChem CID23555366
Molecular FormulaC26H41N3OS
Molecular Weight443.70 g/mol
Exact Mass443.30
IUPAC Name2-[(3-aminocyclopentyl)methyl]-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzothiazin-3-one
SMILESC[C@@H]1CCC[C@H](C)N1CCCCCN1C(=O)C(CC2CCC(N)C2)Sc2ccccc21
InChIInChI=1S/C26H41N3OS/c1-19-9-8-10-20(2)28(19)15-6-3-7-16-29-23-11-4-5-12-24(23)31-25(26(29)30)18-21-13-14-22(27)17-21/h4-5,11-12,19-22,25H,3,6-10,13-18,27H2,1-2H3/t19-,20+,21?,22?,25?
InChIKeyLQJWGJRJZKYBSY-FFDMGAJQSA-N
XLogP5.44
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.70
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3-aminocyclopentyl)methyl]-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzothiazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminocyclopentyl)methyl]-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzothiazin-3-one?
The IUPAC name of 2-[(3-aminocyclopentyl)methyl]-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzothiazin-3-one (CID 23555366) is 2-[(3-aminocyclopentyl)methyl]-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[(3-aminocyclopentyl)methyl]-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[(3-aminocyclopentyl)methyl]-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzothiazin-3-one is C[C@@H]1CCC[C@H](C)N1CCCCCN1C(=O)C(CC2CCC(N)C2)Sc2ccccc21.
What is the InChIKey of 2-[(3-aminocyclopentyl)methyl]-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzothiazin-3-one?
The InChIKey is LQJWGJRJZKYBSY-FFDMGAJQSA-N. The full InChI is InChI=1S/C26H41N3OS/c1-19-9-8-10-20(2)28(19)15-6-3-7-16-29-23-11-4-5-12-24(23)31-25(26(29)30)18-21-13-14-22(27)17-21/h4-5,11-12,19-22,25H,3,6-10,13-18,27H2,1-2H3/t19-,20+,21?,22?,25?.
What are the key properties of 2-[(3-aminocyclopentyl)methyl]-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzothiazin-3-one?
2-[(3-aminocyclopentyl)methyl]-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzothiazin-3-one has a molecular weight of 443.70 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminocyclopentyl)methyl]-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 23555366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).