N-[4-methyl-5-[4-methyl-3-(pyridin-4-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid

C24H25F3N4O5S2 — CID 158014315

IUPACN-[4-methyl-5-[4-methyl-3-(pyridin-4-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2sc(NC(=O)C3CCCC3)nc2C)cc1S(=O)(=O)Nc1ccncc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N4O3S2.C2HF3O2/c1-14-7-8-17(13-19(14)31(28,29)26-18-9-11-23-12-10-18)20-15(2)24-22(30-20)25-21(27)16-5-3-4-6-16;3-2(4,5)1(6)7/h7-13,16H,3-6H2,1-2H3,(H,23,26)(H,24,25,27);(H,6,7)
InChIKeyBXRKLTQZTWVMKB-UHFFFAOYSA-N
MW570.62 g/mol
LogP5.38
Rot. Bonds6

About N-[4-methyl-5-[4-methyl-3-(pyridin-4-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid

N-[4-methyl-5-[4-methyl-3-(pyridin-4-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 158014315) has the molecular formula C24H25F3N4O5S2 and a molecular weight of 570.62 g/mol. Its IUPAC name is N-[4-methyl-5-[4-methyl-3-(pyridin-4-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-methyl-5-[4-methyl-3-(pyridin-4-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid
PubChem CID158014315
Molecular FormulaC24H25F3N4O5S2
Molecular Weight570.62 g/mol
Exact Mass570.12
IUPAC NameN-[4-methyl-5-[4-methyl-3-(pyridin-4-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2sc(NC(=O)C3CCCC3)nc2C)cc1S(=O)(=O)Nc1ccncc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N4O3S2.C2HF3O2/c1-14-7-8-17(13-19(14)31(28,29)26-18-9-11-23-12-10-18)20-15(2)24-22(30-20)25-21(27)16-5-3-4-6-16;3-2(4,5)1(6)7/h7-13,16H,3-6H2,1-2H3,(H,23,26)(H,24,25,27);(H,6,7)
InChIKeyBXRKLTQZTWVMKB-UHFFFAOYSA-N
XLogP5.38
TPSA138.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.62
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-5-[4-methyl-3-(pyridin-4-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-methyl-5-[4-methyl-3-(pyridin-4-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid (CID 158014315) is N-[4-methyl-5-[4-methyl-3-(pyridin-4-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-methyl-5-[4-methyl-3-(pyridin-4-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-methyl-5-[4-methyl-3-(pyridin-4-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(-c2sc(NC(=O)C3CCCC3)nc2C)cc1S(=O)(=O)Nc1ccncc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-methyl-5-[4-methyl-3-(pyridin-4-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BXRKLTQZTWVMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S2.C2HF3O2/c1-14-7-8-17(13-19(14)31(28,29)26-18-9-11-23-12-10-18)20-15(2)24-22(30-20)25-21(27)16-5-3-4-6-16;3-2(4,5)1(6)7/h7-13,16H,3-6H2,1-2H3,(H,23,26)(H,24,25,27);(H,6,7).
What are the key properties of N-[4-methyl-5-[4-methyl-3-(pyridin-4-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid?
N-[4-methyl-5-[4-methyl-3-(pyridin-4-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 570.62 g/mol, XLogP of 5.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-5-[4-methyl-3-(pyridin-4-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158014315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).