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

C12H21F3N2O2S — CID 99832212

IUPAC(5S)-5-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-thiazepane-4-carboxamide
SMILESC[C@H]1CCSCCN1C(=O)NCCCOCC(F)(F)F
InChIInChI=1S/C12H21F3N2O2S/c1-10-3-7-20-8-5-17(10)11(18)16-4-2-6-19-9-12(13,14)15/h10H,2-9H2,1H3,(H,16,18)/t10-/m0/s1
InChIKeyLXBULIQGRSOJNV-JTQLQIEISA-N
MW314.37 g/mol
LogP2.49
Rot. Bonds5

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

(5S)-5-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-thiazepane-4-carboxamide (PubChem CID 99832212) has the molecular formula C12H21F3N2O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is (5S)-5-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name(5S)-5-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-thiazepane-4-carboxamide
PubChem CID99832212
Molecular FormulaC12H21F3N2O2S
Molecular Weight314.37 g/mol
Exact Mass314.13
IUPAC Name(5S)-5-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-thiazepane-4-carboxamide
SMILESC[C@H]1CCSCCN1C(=O)NCCCOCC(F)(F)F
InChIInChI=1S/C12H21F3N2O2S/c1-10-3-7-20-8-5-17(10)11(18)16-4-2-6-19-9-12(13,14)15/h10H,2-9H2,1H3,(H,16,18)/t10-/m0/s1
InChIKeyLXBULIQGRSOJNV-JTQLQIEISA-N
XLogP2.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.49
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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Related Compounds

(5S)-5-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,4-thiazepane-4-carboxamide
CID 100702160
2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclopropane-1-carboxamide
CID 78858799
1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 63833712
2-[1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidin-2-yl]acetic acid
CID 63833186
2-methyl-1-(4,4,4-trifluorobutylcarbamoyl)piperidine-4-carboxylic acid
CID 106744460
tert-butyl N-[2-[[(2R)-2-methylpiperidine-1-carbonyl]amino]ethyl]carbamate
CID 95321341
1-(2-propan-2-ylcyclohexyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
CID 86888627
(2R)-N-(3-methoxypropyl)-2,4-dimethylpiperazine-1-carboxamide
CID 97093874
N-[(5-cyano-2-fluorophenyl)methyl]-5-methyl-1,4-thiazepane-4-carboxamide
CID 91652600
N-[4-[(dimethylamino)methyl]cyclohexyl]-5-methyl-1,4-thiazepane-4-carboxamide
CID 91662621
(5S)-5-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]-1,4-thiazepane-4-carboxamide
CID 99833778
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
CID 111504669

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-thiazepane-4-carboxamide?
The IUPAC name of (5S)-5-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-thiazepane-4-carboxamide (CID 99832212) is (5S)-5-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for (5S)-5-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-thiazepane-4-carboxamide?
The canonical SMILES for (5S)-5-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-thiazepane-4-carboxamide is C[C@H]1CCSCCN1C(=O)NCCCOCC(F)(F)F.
What is the InChIKey of (5S)-5-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-thiazepane-4-carboxamide?
The InChIKey is LXBULIQGRSOJNV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21F3N2O2S/c1-10-3-7-20-8-5-17(10)11(18)16-4-2-6-19-9-12(13,14)15/h10H,2-9H2,1H3,(H,16,18)/t10-/m0/s1.
What are the key properties of (5S)-5-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-thiazepane-4-carboxamide?
(5S)-5-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-thiazepane-4-carboxamide has a molecular weight of 314.37 g/mol, XLogP of 2.49, 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-(2,2,2-trifluoroethoxy)propyl]-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 99832212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).