(5S)-5-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,4-thiazepane-4-carboxamide

C13H24F3N3OS — CID 99832659

IUPAC(5S)-5-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,4-thiazepane-4-carboxamide
SMILESC[C@H]1CCSCCN1C(=O)NCCCN(C)CC(F)(F)F
InChIInChI=1S/C13H24F3N3OS/c1-11-4-8-21-9-7-19(11)12(20)17-5-3-6-18(2)10-13(14,15)16/h11H,3-10H2,1-2H3,(H,17,20)/t11-/m0/s1
InChIKeyNSTKZOYHHCWUGJ-NSHDSACASA-N
MW327.42 g/mol
LogP2.41
Rot. Bonds5

About (5S)-5-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,4-thiazepane-4-carboxamide

(5S)-5-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,4-thiazepane-4-carboxamide (PubChem CID 99832659) has the molecular formula C13H24F3N3OS and a molecular weight of 327.42 g/mol. Its IUPAC name is (5S)-5-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name(5S)-5-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,4-thiazepane-4-carboxamide
PubChem CID99832659
Molecular FormulaC13H24F3N3OS
Molecular Weight327.42 g/mol
Exact Mass327.16
IUPAC Name(5S)-5-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,4-thiazepane-4-carboxamide
SMILESC[C@H]1CCSCCN1C(=O)NCCCN(C)CC(F)(F)F
InChIInChI=1S/C13H24F3N3OS/c1-11-4-8-21-9-7-19(11)12(20)17-5-3-6-18(2)10-13(14,15)16/h11H,3-10H2,1-2H3,(H,17,20)/t11-/m0/s1
InChIKeyNSTKZOYHHCWUGJ-NSHDSACASA-N
XLogP2.41
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,4-thiazepane-4-carboxamide?
The IUPAC name of (5S)-5-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,4-thiazepane-4-carboxamide (CID 99832659) is (5S)-5-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for (5S)-5-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,4-thiazepane-4-carboxamide?
The canonical SMILES for (5S)-5-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,4-thiazepane-4-carboxamide is C[C@H]1CCSCCN1C(=O)NCCCN(C)CC(F)(F)F.
What is the InChIKey of (5S)-5-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,4-thiazepane-4-carboxamide?
The InChIKey is NSTKZOYHHCWUGJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H24F3N3OS/c1-11-4-8-21-9-7-19(11)12(20)17-5-3-6-18(2)10-13(14,15)16/h11H,3-10H2,1-2H3,(H,17,20)/t11-/m0/s1.
What are the key properties of (5S)-5-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,4-thiazepane-4-carboxamide?
(5S)-5-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,4-thiazepane-4-carboxamide has a molecular weight of 327.42 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 99832659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).