(3R)-3-[(dimethylamino)methyl]-N-[3-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide

C16H22F3N3OS — CID 97105237

IUPAC(3R)-3-[(dimethylamino)methyl]-N-[3-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide
SMILESCN(C)C[C@@H]1CSCCCN1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H22F3N3OS/c1-21(2)10-14-11-24-8-4-7-22(14)15(23)20-13-6-3-5-12(9-13)16(17,18)19/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3,(H,20,23)/t14-/m1/s1
InChIKeyKEEUIFJUXYSBAB-CQSZACIVSA-N
MW361.43 g/mol
LogP3.61
Rot. Bonds3

About (3R)-3-[(dimethylamino)methyl]-N-[3-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide

(3R)-3-[(dimethylamino)methyl]-N-[3-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide (PubChem CID 97105237) has the molecular formula C16H22F3N3OS and a molecular weight of 361.43 g/mol. Its IUPAC name is (3R)-3-[(dimethylamino)methyl]-N-[3-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name(3R)-3-[(dimethylamino)methyl]-N-[3-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide
PubChem CID97105237
Molecular FormulaC16H22F3N3OS
Molecular Weight361.43 g/mol
Exact Mass361.14
IUPAC Name(3R)-3-[(dimethylamino)methyl]-N-[3-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide
SMILESCN(C)C[C@@H]1CSCCCN1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H22F3N3OS/c1-21(2)10-14-11-24-8-4-7-22(14)15(23)20-13-6-3-5-12(9-13)16(17,18)19/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3,(H,20,23)/t14-/m1/s1
InChIKeyKEEUIFJUXYSBAB-CQSZACIVSA-N
XLogP3.61
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-3-[(dimethylamino)methyl]-N-[3-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide 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

(2S)-2-(methoxymethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 97277081
2-(methoxymethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 72887597
[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(3-fluorophenyl)methanone
CID 90568108
N-(3-methylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568969
3-[(dimethylamino)methyl]-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide
CID 90568255
(2S,3S)-2-(hydroxymethyl)-3-methyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 97083086
3-[(dimethylamino)methyl]-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568260
N-(3-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568584
2-(benzenesulfonylmethyl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 71805912
(4-tert-butylphenyl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 97107266
4-hydroxy-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 4251973
methyl (4R)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate
CID 110191701

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(dimethylamino)methyl]-N-[3-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide?
The IUPAC name of (3R)-3-[(dimethylamino)methyl]-N-[3-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide (CID 97105237) is (3R)-3-[(dimethylamino)methyl]-N-[3-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for (3R)-3-[(dimethylamino)methyl]-N-[3-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide?
The canonical SMILES for (3R)-3-[(dimethylamino)methyl]-N-[3-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide is CN(C)C[C@@H]1CSCCCN1C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (3R)-3-[(dimethylamino)methyl]-N-[3-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide?
The InChIKey is KEEUIFJUXYSBAB-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22F3N3OS/c1-21(2)10-14-11-24-8-4-7-22(14)15(23)20-13-6-3-5-12(9-13)16(17,18)19/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3,(H,20,23)/t14-/m1/s1.
What are the key properties of (3R)-3-[(dimethylamino)methyl]-N-[3-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide?
(3R)-3-[(dimethylamino)methyl]-N-[3-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide has a molecular weight of 361.43 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(dimethylamino)methyl]-N-[3-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 97105237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).