N,N-dimethyl-2-[(5S,6S)-5-methyl-4-(1-methylimidazol-4-yl)sulfonyl-1,4-oxazepan-6-yl]ethanamine;2,2,2-trifluoroacetic acid

C16H27F3N4O5S — CID 155843829

IUPACN,N-dimethyl-2-[(5S,6S)-5-methyl-4-(1-methylimidazol-4-yl)sulfonyl-1,4-oxazepan-6-yl]ethanamine;2,2,2-trifluoroacetic acid
SMILESC[C@H]1[C@H](CCN(C)C)COCCN1S(=O)(=O)c1cn(C)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H26N4O3S.C2HF3O2/c1-12-13(5-6-16(2)3)10-21-8-7-18(12)22(19,20)14-9-17(4)11-15-14;3-2(4,5)1(6)7/h9,11-13H,5-8,10H2,1-4H3;(H,6,7)/t12-,13+;/m0./s1
InChIKeyGDCGUPKUNRFOCU-JHEYCYPBSA-N
MW444.48 g/mol
LogP1.03
Rot. Bonds5

About N,N-dimethyl-2-[(5S,6S)-5-methyl-4-(1-methylimidazol-4-yl)sulfonyl-1,4-oxazepan-6-yl]ethanamine;2,2,2-trifluoroacetic acid

N,N-dimethyl-2-[(5S,6S)-5-methyl-4-(1-methylimidazol-4-yl)sulfonyl-1,4-oxazepan-6-yl]ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 155843829) has the molecular formula C16H27F3N4O5S and a molecular weight of 444.48 g/mol. Its IUPAC name is N,N-dimethyl-2-[(5S,6S)-5-methyl-4-(1-methylimidazol-4-yl)sulfonyl-1,4-oxazepan-6-yl]ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-2-[(5S,6S)-5-methyl-4-(1-methylimidazol-4-yl)sulfonyl-1,4-oxazepan-6-yl]ethanamine;2,2,2-trifluoroacetic acid
PubChem CID155843829
Molecular FormulaC16H27F3N4O5S
Molecular Weight444.48 g/mol
Exact Mass444.17
IUPAC NameN,N-dimethyl-2-[(5S,6S)-5-methyl-4-(1-methylimidazol-4-yl)sulfonyl-1,4-oxazepan-6-yl]ethanamine;2,2,2-trifluoroacetic acid
SMILESC[C@H]1[C@H](CCN(C)C)COCCN1S(=O)(=O)c1cn(C)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H26N4O3S.C2HF3O2/c1-12-13(5-6-16(2)3)10-21-8-7-18(12)22(19,20)14-9-17(4)11-15-14;3-2(4,5)1(6)7/h9,11-13H,5-8,10H2,1-4H3;(H,6,7)/t12-,13+;/m0./s1
InChIKeyGDCGUPKUNRFOCU-JHEYCYPBSA-N
XLogP1.03
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(5S,6S)-5-methyl-4-(1-methylimidazol-4-yl)sulfonyl-1,4-oxazepan-6-yl]ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-2-[(5S,6S)-5-methyl-4-(1-methylimidazol-4-yl)sulfonyl-1,4-oxazepan-6-yl]ethanamine;2,2,2-trifluoroacetic acid (CID 155843829) is N,N-dimethyl-2-[(5S,6S)-5-methyl-4-(1-methylimidazol-4-yl)sulfonyl-1,4-oxazepan-6-yl]ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-2-[(5S,6S)-5-methyl-4-(1-methylimidazol-4-yl)sulfonyl-1,4-oxazepan-6-yl]ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-2-[(5S,6S)-5-methyl-4-(1-methylimidazol-4-yl)sulfonyl-1,4-oxazepan-6-yl]ethanamine;2,2,2-trifluoroacetic acid is C[C@H]1[C@H](CCN(C)C)COCCN1S(=O)(=O)c1cn(C)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[(5S,6S)-5-methyl-4-(1-methylimidazol-4-yl)sulfonyl-1,4-oxazepan-6-yl]ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is GDCGUPKUNRFOCU-JHEYCYPBSA-N. The full InChI is InChI=1S/C14H26N4O3S.C2HF3O2/c1-12-13(5-6-16(2)3)10-21-8-7-18(12)22(19,20)14-9-17(4)11-15-14;3-2(4,5)1(6)7/h9,11-13H,5-8,10H2,1-4H3;(H,6,7)/t12-,13+;/m0./s1.
What are the key properties of N,N-dimethyl-2-[(5S,6S)-5-methyl-4-(1-methylimidazol-4-yl)sulfonyl-1,4-oxazepan-6-yl]ethanamine;2,2,2-trifluoroacetic acid?
N,N-dimethyl-2-[(5S,6S)-5-methyl-4-(1-methylimidazol-4-yl)sulfonyl-1,4-oxazepan-6-yl]ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 444.48 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(5S,6S)-5-methyl-4-(1-methylimidazol-4-yl)sulfonyl-1,4-oxazepan-6-yl]ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).