(3R)-N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]thiomorpholine-3-carboxamide;2,2,2-trifluoroacetic acid

C18H28F3N5O4S — CID 170169606

IUPAC(3R)-N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]thiomorpholine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CSCCN1)C(=O)NCc1cnn(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N5O2S.C2HF3O2/c1-11(2)6-13(20-16(23)14-10-24-5-4-17-14)15(22)18-7-12-8-19-21(3)9-12;3-2(4,5)1(6)7/h8-9,11,13-14,17H,4-7,10H2,1-3H3,(H,18,22)(H,20,23);(H,6,7)/t13-,14-;/m0./s1
InChIKeyAGVQBGVRAMRFSQ-IODNYQNNSA-N
MW467.51 g/mol
LogP0.91
Rot. Bonds7

About (3R)-N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]thiomorpholine-3-carboxamide;2,2,2-trifluoroacetic acid

(3R)-N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]thiomorpholine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 170169606) has the molecular formula C18H28F3N5O4S and a molecular weight of 467.51 g/mol. Its IUPAC name is (3R)-N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]thiomorpholine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R)-N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]thiomorpholine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID170169606
Molecular FormulaC18H28F3N5O4S
Molecular Weight467.51 g/mol
Exact Mass467.18
IUPAC Name(3R)-N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]thiomorpholine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CSCCN1)C(=O)NCc1cnn(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N5O2S.C2HF3O2/c1-11(2)6-13(20-16(23)14-10-24-5-4-17-14)15(22)18-7-12-8-19-21(3)9-12;3-2(4,5)1(6)7/h8-9,11,13-14,17H,4-7,10H2,1-3H3,(H,18,22)(H,20,23);(H,6,7)/t13-,14-;/m0./s1
InChIKeyAGVQBGVRAMRFSQ-IODNYQNNSA-N
XLogP0.91
TPSA125.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3R)-N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]thiomorpholine-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]thiomorpholine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R)-N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]thiomorpholine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 170169606) is (3R)-N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]thiomorpholine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R)-N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]thiomorpholine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R)-N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]thiomorpholine-3-carboxamide;2,2,2-trifluoroacetic acid is CC(C)C[C@H](NC(=O)[C@@H]1CSCCN1)C(=O)NCc1cnn(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R)-N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]thiomorpholine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is AGVQBGVRAMRFSQ-IODNYQNNSA-N. The full InChI is InChI=1S/C16H27N5O2S.C2HF3O2/c1-11(2)6-13(20-16(23)14-10-24-5-4-17-14)15(22)18-7-12-8-19-21(3)9-12;3-2(4,5)1(6)7/h8-9,11,13-14,17H,4-7,10H2,1-3H3,(H,18,22)(H,20,23);(H,6,7)/t13-,14-;/m0./s1.
What are the key properties of (3R)-N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]thiomorpholine-3-carboxamide;2,2,2-trifluoroacetic acid?
(3R)-N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]thiomorpholine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 467.51 g/mol, XLogP of 0.91, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]thiomorpholine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170169606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).