N-[(1R,2S)-2-methylsulfanylcyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

C14H24F3N3OS — CID 95968459

IUPACN-[(1R,2S)-2-methylsulfanylcyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCS[C@H]1CCC[C@H]1NC(=O)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H24F3N3OS/c1-22-12-5-2-4-11(12)18-13(21)20-7-3-6-19(8-9-20)10-14(15,16)17/h11-12H,2-10H2,1H3,(H,18,21)/t11-,12+/m1/s1
InChIKeyHRJXLQUKOJQBRW-NEPJUHHUSA-N
MW339.43 g/mol
LogP2.55
Rot. Bonds3

About N-[(1R,2S)-2-methylsulfanylcyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

N-[(1R,2S)-2-methylsulfanylcyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 95968459) has the molecular formula C14H24F3N3OS and a molecular weight of 339.43 g/mol. Its IUPAC name is N-[(1R,2S)-2-methylsulfanylcyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-methylsulfanylcyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID95968459
Molecular FormulaC14H24F3N3OS
Molecular Weight339.43 g/mol
Exact Mass339.16
IUPAC NameN-[(1R,2S)-2-methylsulfanylcyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCS[C@H]1CCC[C@H]1NC(=O)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H24F3N3OS/c1-22-12-5-2-4-11(12)18-13(21)20-7-3-6-19(8-9-20)10-14(15,16)17/h11-12H,2-10H2,1H3,(H,18,21)/t11-,12+/m1/s1
InChIKeyHRJXLQUKOJQBRW-NEPJUHHUSA-N
XLogP2.55
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1R,2S)-2-methylsulfanylcyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

N-(2-methylsulfanylcyclopentyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 71867783
1-Cyclobutyl-3-(2-methylsulfanylcyclopentyl)-1-(3,3,3-trifluoropropyl)urea
CID 71922875
N-(3-methylsulfanylcyclopentyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide
CID 71924350
N-(2-methylsulfanylpropyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 75387851
4-(2,2-difluoroethyl)-N-(4-methylsulfanylbutan-2-yl)-1,4-diazepane-1-carboxamide
CID 75437690
4-(2,2-difluoroethyl)-N-(3-ethylsulfanylcyclopentyl)-1,4-diazepane-1-carboxamide
CID 75437691
5-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,4-thiazepane-4-carboxamide
CID 91652528
N-[(1S,2R)-2-methylsulfanylcyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 95968456
N-[(1S,2S)-2-methylsulfanylcyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 95968457
N-[(1R,2R)-2-methylsulfanylcyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 95968458
1-cyclobutyl-3-[(1S,2R)-2-methylsulfanylcyclopentyl]-1-(3,3,3-trifluoropropyl)urea
CID 97064771
1-cyclobutyl-3-[(1S,2S)-2-methylsulfanylcyclopentyl]-1-(3,3,3-trifluoropropyl)urea
CID 97064772

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-methylsulfanylcyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(1R,2S)-2-methylsulfanylcyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (CID 95968459) is N-[(1R,2S)-2-methylsulfanylcyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(1R,2S)-2-methylsulfanylcyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(1R,2S)-2-methylsulfanylcyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is CS[C@H]1CCC[C@H]1NC(=O)N1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of N-[(1R,2S)-2-methylsulfanylcyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is HRJXLQUKOJQBRW-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H24F3N3OS/c1-22-12-5-2-4-11(12)18-13(21)20-7-3-6-19(8-9-20)10-14(15,16)17/h11-12H,2-10H2,1H3,(H,18,21)/t11-,12+/m1/s1.
What are the key properties of N-[(1R,2S)-2-methylsulfanylcyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
N-[(1R,2S)-2-methylsulfanylcyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 339.43 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-methylsulfanylcyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 95968459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).