(1-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-4-phenylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid

C19H21F3N4O4S2 — CID 166305256

IUPAC(1-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-4-phenylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid
SMILESNCC1(c2ccccc2)CCN(S(=O)(=O)c2cnc3sccn23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N4O2S2.C2HF3O2/c18-13-17(14-4-2-1-3-5-14)6-8-20(9-7-17)25(22,23)15-12-19-16-21(15)10-11-24-16;3-2(4,5)1(6)7/h1-5,10-12H,6-9,13,18H2;(H,6,7)
InChIKeyPRSTURJAVUHYMN-UHFFFAOYSA-N
MW490.53 g/mol
LogP2.71
Rot. Bonds4

About (1-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-4-phenylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid

(1-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-4-phenylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid (PubChem CID 166305256) has the molecular formula C19H21F3N4O4S2 and a molecular weight of 490.53 g/mol. Its IUPAC name is (1-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-4-phenylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-4-phenylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid
PubChem CID166305256
Molecular FormulaC19H21F3N4O4S2
Molecular Weight490.53 g/mol
Exact Mass490.10
IUPAC Name(1-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-4-phenylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid
SMILESNCC1(c2ccccc2)CCN(S(=O)(=O)c2cnc3sccn23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N4O2S2.C2HF3O2/c18-13-17(14-4-2-1-3-5-14)6-8-20(9-7-17)25(22,23)15-12-19-16-21(15)10-11-24-16;3-2(4,5)1(6)7/h1-5,10-12H,6-9,13,18H2;(H,6,7)
InChIKeyPRSTURJAVUHYMN-UHFFFAOYSA-N
XLogP2.71
TPSA118.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-4-phenylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of (1-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-4-phenylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid (CID 166305256) is (1-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-4-phenylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-4-phenylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-4-phenylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid is NCC1(c2ccccc2)CCN(S(=O)(=O)c2cnc3sccn23)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (1-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-4-phenylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is PRSTURJAVUHYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S2.C2HF3O2/c18-13-17(14-4-2-1-3-5-14)6-8-20(9-7-17)25(22,23)15-12-19-16-21(15)10-11-24-16;3-2(4,5)1(6)7/h1-5,10-12H,6-9,13,18H2;(H,6,7).
What are the key properties of (1-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-4-phenylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid?
(1-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-4-phenylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 490.53 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-4-phenylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166305256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).