N-(2-methoxy-3-pyridinyl)-2-methyl-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid

C22H25F3N4O5S2 — CID 161010533

IUPACN-(2-methoxy-3-pyridinyl)-2-methyl-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1ncccc1NS(=O)(=O)c1cc(-c2sc(NC(C)C)nc2C)ccc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N4O3S2.C2HF3O2/c1-12(2)22-20-23-14(4)18(28-20)15-9-8-13(3)17(11-15)29(25,26)24-16-7-6-10-21-19(16)27-5;3-2(4,5)1(6)7/h6-12,24H,1-5H3,(H,22,23);(H,6,7)
InChIKeyPZQXOTLDXHHJLS-UHFFFAOYSA-N
MW546.59 g/mol
LogP5.08
Rot. Bonds7

About N-(2-methoxy-3-pyridinyl)-2-methyl-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid

N-(2-methoxy-3-pyridinyl)-2-methyl-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 161010533) has the molecular formula C22H25F3N4O5S2 and a molecular weight of 546.59 g/mol. Its IUPAC name is N-(2-methoxy-3-pyridinyl)-2-methyl-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-methoxy-3-pyridinyl)-2-methyl-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID161010533
Molecular FormulaC22H25F3N4O5S2
Molecular Weight546.59 g/mol
Exact Mass546.12
IUPAC NameN-(2-methoxy-3-pyridinyl)-2-methyl-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1ncccc1NS(=O)(=O)c1cc(-c2sc(NC(C)C)nc2C)ccc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N4O3S2.C2HF3O2/c1-12(2)22-20-23-14(4)18(28-20)15-9-8-13(3)17(11-15)29(25,26)24-16-7-6-10-21-19(16)27-5;3-2(4,5)1(6)7/h6-12,24H,1-5H3,(H,22,23);(H,6,7)
InChIKeyPZQXOTLDXHHJLS-UHFFFAOYSA-N
XLogP5.08
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.59
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-3-pyridinyl)-2-methyl-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-methoxy-3-pyridinyl)-2-methyl-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 161010533) is N-(2-methoxy-3-pyridinyl)-2-methyl-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-methoxy-3-pyridinyl)-2-methyl-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-methoxy-3-pyridinyl)-2-methyl-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid is COc1ncccc1NS(=O)(=O)c1cc(-c2sc(NC(C)C)nc2C)ccc1C.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-methoxy-3-pyridinyl)-2-methyl-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is PZQXOTLDXHHJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S2.C2HF3O2/c1-12(2)22-20-23-14(4)18(28-20)15-9-8-13(3)17(11-15)29(25,26)24-16-7-6-10-21-19(16)27-5;3-2(4,5)1(6)7/h6-12,24H,1-5H3,(H,22,23);(H,6,7).
What are the key properties of N-(2-methoxy-3-pyridinyl)-2-methyl-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-(2-methoxy-3-pyridinyl)-2-methyl-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 546.59 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-3-pyridinyl)-2-methyl-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161010533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).