(2R)-3-cyclohexyl-2-[(4-methyl-2-piperidin-3-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid;2,2,2-trifluoroacetic acid

C21H30F3N3O5S — CID 166274413

IUPAC(2R)-3-cyclohexyl-2-[(4-methyl-2-piperidin-3-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1nc(C2CCCNC2)sc1C(=O)N[C@H](CC1CCCCC1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O3S.C2HF3O2/c1-12-16(26-18(21-12)14-8-5-9-20-11-14)17(23)22-15(19(24)25)10-13-6-3-2-4-7-13;3-2(4,5)1(6)7/h13-15,20H,2-11H2,1H3,(H,22,23)(H,24,25);(H,6,7)/t14?,15-;/m1./s1
InChIKeySMZSXMCBSZUSLF-NUNOUFIPSA-N
MW493.55 g/mol
LogP3.71
Rot. Bonds6

About (2R)-3-cyclohexyl-2-[(4-methyl-2-piperidin-3-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid;2,2,2-trifluoroacetic acid

(2R)-3-cyclohexyl-2-[(4-methyl-2-piperidin-3-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 166274413) has the molecular formula C21H30F3N3O5S and a molecular weight of 493.55 g/mol. Its IUPAC name is (2R)-3-cyclohexyl-2-[(4-methyl-2-piperidin-3-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-3-cyclohexyl-2-[(4-methyl-2-piperidin-3-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID166274413
Molecular FormulaC21H30F3N3O5S
Molecular Weight493.55 g/mol
Exact Mass493.19
IUPAC Name(2R)-3-cyclohexyl-2-[(4-methyl-2-piperidin-3-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1nc(C2CCCNC2)sc1C(=O)N[C@H](CC1CCCCC1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O3S.C2HF3O2/c1-12-16(26-18(21-12)14-8-5-9-20-11-14)17(23)22-15(19(24)25)10-13-6-3-2-4-7-13;3-2(4,5)1(6)7/h13-15,20H,2-11H2,1H3,(H,22,23)(H,24,25);(H,6,7)/t14?,15-;/m1./s1
InChIKeySMZSXMCBSZUSLF-NUNOUFIPSA-N
XLogP3.71
TPSA128.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclohexyl-2-[(4-methyl-2-piperidin-3-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-3-cyclohexyl-2-[(4-methyl-2-piperidin-3-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 166274413) is (2R)-3-cyclohexyl-2-[(4-methyl-2-piperidin-3-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-3-cyclohexyl-2-[(4-methyl-2-piperidin-3-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-3-cyclohexyl-2-[(4-methyl-2-piperidin-3-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid;2,2,2-trifluoroacetic acid is Cc1nc(C2CCCNC2)sc1C(=O)N[C@H](CC1CCCCC1)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-3-cyclohexyl-2-[(4-methyl-2-piperidin-3-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SMZSXMCBSZUSLF-NUNOUFIPSA-N. The full InChI is InChI=1S/C19H29N3O3S.C2HF3O2/c1-12-16(26-18(21-12)14-8-5-9-20-11-14)17(23)22-15(19(24)25)10-13-6-3-2-4-7-13;3-2(4,5)1(6)7/h13-15,20H,2-11H2,1H3,(H,22,23)(H,24,25);(H,6,7)/t14?,15-;/m1./s1.
What are the key properties of (2R)-3-cyclohexyl-2-[(4-methyl-2-piperidin-3-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid;2,2,2-trifluoroacetic acid?
(2R)-3-cyclohexyl-2-[(4-methyl-2-piperidin-3-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 493.55 g/mol, XLogP of 3.71, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-cyclohexyl-2-[(4-methyl-2-piperidin-3-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166274413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).