[4-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]-[(5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

C21H31N3O3S — CID 71194401

IUPAC[4-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]-[(5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCN1CCN(Cc2ccc(C(=O)N3CC4(C)C[C@H]3CC(C)(C)C4)cc2)S1(=O)=O
InChIInChI=1S/C21H31N3O3S/c1-20(2)11-18-12-21(3,14-20)15-24(18)19(25)17-7-5-16(6-8-17)13-23-10-9-22(4)28(23,26)27/h5-8,18H,9-15H2,1-4H3/t18-,21?/m1/s1
InChIKeyFGTMWWYTOYIMOL-ITUIMRKVSA-N
MW405.56 g/mol
LogP2.72
Rot. Bonds3

About [4-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]-[(5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

[4-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]-[(5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 71194401) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is [4-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]-[(5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

Compound Name[4-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]-[(5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID71194401
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Name[4-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]-[(5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCN1CCN(Cc2ccc(C(=O)N3CC4(C)C[C@H]3CC(C)(C)C4)cc2)S1(=O)=O
InChIInChI=1S/C21H31N3O3S/c1-20(2)11-18-12-21(3,14-20)15-24(18)19(25)17-7-5-16(6-8-17)13-23-10-9-22(4)28(23,26)27/h5-8,18H,9-15H2,1-4H3/t18-,21?/m1/s1
InChIKeyFGTMWWYTOYIMOL-ITUIMRKVSA-N
XLogP2.72
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]-[(5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

(4-chlorophenyl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98157724
[4-(2-hydroxypropan-2-yl)phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 58324663
2-amino-N-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]acetamide
CID 11186525
[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methylsulfamoylcarbamic acid
CID 71010353
(4-imidazol-1-ylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 57456424
(3,4-dimethoxyphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 2928969
(3,5-dibromophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 107980322
(4-morpholin-4-ylsulfonylphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 2320852
methyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzoyl]amino]propanoate
CID 11292117
N-cyclopropyl-1,1,1-trifluoro-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]methanesulfonamide
CID 16662741
(3-methylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 2928751
1H-indol-5-yl-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98131698

Frequently Asked Questions

What is the IUPAC name of [4-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]-[(5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The IUPAC name of [4-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]-[(5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 71194401) is [4-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]-[(5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.
What is the SMILES notation for [4-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]-[(5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The canonical SMILES for [4-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]-[(5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is CN1CCN(Cc2ccc(C(=O)N3CC4(C)C[C@H]3CC(C)(C)C4)cc2)S1(=O)=O.
What is the InChIKey of [4-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]-[(5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is FGTMWWYTOYIMOL-ITUIMRKVSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-20(2)11-18-12-21(3,14-20)15-24(18)19(25)17-7-5-16(6-8-17)13-23-10-9-22(4)28(23,26)27/h5-8,18H,9-15H2,1-4H3/t18-,21?/m1/s1.
What are the key properties of [4-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]-[(5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
[4-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]-[(5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone has a molecular weight of 405.56 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]-[(5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 71194401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).