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

C12H22F3N3OS — CID 97240774

IUPACN-[(2S)-2-methylsulfanylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCS[C@@H](C)CNC(=O)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3OS/c1-10(20-2)8-16-11(19)18-5-3-4-17(6-7-18)9-12(13,14)15/h10H,3-9H2,1-2H3,(H,16,19)/t10-/m0/s1
InChIKeyFGVIEWAFWVPGBC-JTQLQIEISA-N
MW313.39 g/mol
LogP2.02
Rot. Bonds4

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

N-[(2S)-2-methylsulfanylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 97240774) has the molecular formula C12H22F3N3OS and a molecular weight of 313.39 g/mol. Its IUPAC name is N-[(2S)-2-methylsulfanylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-methylsulfanylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID97240774
Molecular FormulaC12H22F3N3OS
Molecular Weight313.39 g/mol
Exact Mass313.14
IUPAC NameN-[(2S)-2-methylsulfanylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCS[C@@H](C)CNC(=O)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3OS/c1-10(20-2)8-16-11(19)18-5-3-4-17(6-7-18)9-12(13,14)15/h10H,3-9H2,1-2H3,(H,16,19)/t10-/m0/s1
InChIKeyFGVIEWAFWVPGBC-JTQLQIEISA-N
XLogP2.02
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-methylsulfanylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(2S)-2-methylsulfanylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (CID 97240774) is N-[(2S)-2-methylsulfanylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(2S)-2-methylsulfanylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(2S)-2-methylsulfanylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is CS[C@@H](C)CNC(=O)N1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of N-[(2S)-2-methylsulfanylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is FGVIEWAFWVPGBC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22F3N3OS/c1-10(20-2)8-16-11(19)18-5-3-4-17(6-7-18)9-12(13,14)15/h10H,3-9H2,1-2H3,(H,16,19)/t10-/m0/s1.
What are the key properties of N-[(2S)-2-methylsulfanylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
N-[(2S)-2-methylsulfanylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 313.39 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-methylsulfanylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 97240774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).