(4R)-3-[2-[amino-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid

C20H26F3N5O5S2 — CID 46883046

IUPAC(4R)-3-[2-[amino-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(N(N)CC(=O)N3CSC[C@H]3C#N)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5O3S2.C2HF3O2/c1-14-2-4-17(5-3-14)28(25,26)21-8-6-15(7-9-21)23(20)11-18(24)22-13-27-12-16(22)10-19;3-2(4,5)1(6)7/h2-5,15-16H,6-9,11-13,20H2,1H3;(H,6,7)/t16-;/m1./s1
InChIKeySEXGAQMXFSGJIP-PKLMIRHRSA-N
MW537.59 g/mol
LogP1.38
Rot. Bonds5

About (4R)-3-[2-[amino-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid

(4R)-3-[2-[amino-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 46883046) has the molecular formula C20H26F3N5O5S2 and a molecular weight of 537.59 g/mol. Its IUPAC name is (4R)-3-[2-[amino-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4R)-3-[2-[amino-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID46883046
Molecular FormulaC20H26F3N5O5S2
Molecular Weight537.59 g/mol
Exact Mass537.13
IUPAC Name(4R)-3-[2-[amino-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(N(N)CC(=O)N3CSC[C@H]3C#N)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5O3S2.C2HF3O2/c1-14-2-4-17(5-3-14)28(25,26)21-8-6-15(7-9-21)23(20)11-18(24)22-13-27-12-16(22)10-19;3-2(4,5)1(6)7/h2-5,15-16H,6-9,11-13,20H2,1H3;(H,6,7)/t16-;/m1./s1
InChIKeySEXGAQMXFSGJIP-PKLMIRHRSA-N
XLogP1.38
TPSA148.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.59
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-[amino-[1-[2-[4-(2-cyanophenyl)phenyl]-2-oxoethyl]piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)
CID 10327506
1-[2-[amino-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 10174907
(4R)-3-[2-[amino-[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile
CID 46883051
N-amino-N-[2-[4-cyano-2-(2,2,2-trifluoroacetyl)oxy-1,3-thiazolidin-3-yl]ethyl]-1-(3-methylphenyl)sulfonylpiperidin-4-amine oxide
CID 87903217
4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile
CID 47065260
(4R)-N-(cyclopropylmethyl)-3-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-1,3-thiazolidine-4-carboxamide
CID 95154537
1-(4-methylphenyl)sulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide
CID 26594170
2-(4-cyanophenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41151127
N-(2-cyanoethyl)-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 8795304
2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]oxyacetic acid
CID 63876826
(4-fluorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438182
2-amino-2-methyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pentanamide
CID 119699520

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-[amino-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of (4R)-3-[2-[amino-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid (CID 46883046) is (4R)-3-[2-[amino-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4R)-3-[2-[amino-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4R)-3-[2-[amino-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid is Cc1ccc(S(=O)(=O)N2CCC(N(N)CC(=O)N3CSC[C@H]3C#N)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (4R)-3-[2-[amino-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is SEXGAQMXFSGJIP-PKLMIRHRSA-N. The full InChI is InChI=1S/C18H25N5O3S2.C2HF3O2/c1-14-2-4-17(5-3-14)28(25,26)21-8-6-15(7-9-21)23(20)11-18(24)22-13-27-12-16(22)10-19;3-2(4,5)1(6)7/h2-5,15-16H,6-9,11-13,20H2,1H3;(H,6,7)/t16-;/m1./s1.
What are the key properties of (4R)-3-[2-[amino-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid?
(4R)-3-[2-[amino-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 537.59 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-[amino-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46883046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).