1-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)-4-methylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C17H22F3N3O5S — CID 155959839

IUPAC1-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)-4-methylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC1CCN(C(=O)C2CCCc3sc(N)nc32)CC1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O3S.C2HF3O2/c1-8-5-6-18(7-10(8)14(20)21)13(19)9-3-2-4-11-12(9)17-15(16)22-11;3-2(4,5)1(6)7/h8-10H,2-7H2,1H3,(H2,16,17)(H,20,21);(H,6,7)
InChIKeyFXATXSGIUUOVEZ-UHFFFAOYSA-N
MW437.44 g/mol
LogP2.35
Rot. Bonds2

About 1-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)-4-methylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

1-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)-4-methylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 155959839) has the molecular formula C17H22F3N3O5S and a molecular weight of 437.44 g/mol. Its IUPAC name is 1-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)-4-methylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)-4-methylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID155959839
Molecular FormulaC17H22F3N3O5S
Molecular Weight437.44 g/mol
Exact Mass437.12
IUPAC Name1-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)-4-methylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC1CCN(C(=O)C2CCCc3sc(N)nc32)CC1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O3S.C2HF3O2/c1-8-5-6-18(7-10(8)14(20)21)13(19)9-3-2-4-11-12(9)17-15(16)22-11;3-2(4,5)1(6)7/h8-10H,2-7H2,1H3,(H2,16,17)(H,20,21);(H,6,7)
InChIKeyFXATXSGIUUOVEZ-UHFFFAOYSA-N
XLogP2.35
TPSA133.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)-4-methylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)-4-methylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 155959839) is 1-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)-4-methylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)-4-methylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)-4-methylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CC1CCN(C(=O)C2CCCc3sc(N)nc32)CC1C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)-4-methylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is FXATXSGIUUOVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S.C2HF3O2/c1-8-5-6-18(7-10(8)14(20)21)13(19)9-3-2-4-11-12(9)17-15(16)22-11;3-2(4,5)1(6)7/h8-10H,2-7H2,1H3,(H2,16,17)(H,20,21);(H,6,7).
What are the key properties of 1-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)-4-methylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
1-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)-4-methylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 437.44 g/mol, XLogP of 2.35, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)-4-methylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155959839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).