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

C14H24F3N3OS — CID 95968457

IUPACN-[(1S,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-/m0/s1
InChIKeyHRJXLQUKOJQBRW-RYUDHWBXSA-N
MW339.43 g/mol
LogP2.55
Rot. Bonds3

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

N-[(1S,2S)-2-methylsulfanylcyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 95968457) has the molecular formula C14H24F3N3OS and a molecular weight of 339.43 g/mol. Its IUPAC name is N-[(1S,2S)-2-methylsulfanylcyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-methylsulfanylcyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID95968457
Molecular FormulaC14H24F3N3OS
Molecular Weight339.43 g/mol
Exact Mass339.16
IUPAC NameN-[(1S,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-/m0/s1
InChIKeyHRJXLQUKOJQBRW-RYUDHWBXSA-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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-methylsulfanylcyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(1S,2S)-2-methylsulfanylcyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (CID 95968457) is N-[(1S,2S)-2-methylsulfanylcyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-methylsulfanylcyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(1S,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-[(1S,2S)-2-methylsulfanylcyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is HRJXLQUKOJQBRW-RYUDHWBXSA-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-/m0/s1.
What are the key properties of N-[(1S,2S)-2-methylsulfanylcyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
N-[(1S,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-[(1S,2S)-2-methylsulfanylcyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 95968457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).