N-(3-methylbutan-2-yl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid

C23H28F3N5O4S — CID 155857567

IUPACN-(3-methylbutan-2-yl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)C(C)NC(=O)c1cnc(-c2noc3cc(N4CCN(C)CC4)ccc23)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N5O2S.C2HF3O2/c1-13(2)14(3)23-20(27)18-12-22-21(29-18)19-16-6-5-15(11-17(16)28-24-19)26-9-7-25(4)8-10-26;3-2(4,5)1(6)7/h5-6,11-14H,7-10H2,1-4H3,(H,23,27);(H,6,7)
InChIKeySIVADUKFZBPQEF-UHFFFAOYSA-N
MW527.57 g/mol
LogP4.11
Rot. Bonds5

About N-(3-methylbutan-2-yl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid

N-(3-methylbutan-2-yl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155857567) has the molecular formula C23H28F3N5O4S and a molecular weight of 527.57 g/mol. Its IUPAC name is N-(3-methylbutan-2-yl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(3-methylbutan-2-yl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155857567
Molecular FormulaC23H28F3N5O4S
Molecular Weight527.57 g/mol
Exact Mass527.18
IUPAC NameN-(3-methylbutan-2-yl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)C(C)NC(=O)c1cnc(-c2noc3cc(N4CCN(C)CC4)ccc23)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N5O2S.C2HF3O2/c1-13(2)14(3)23-20(27)18-12-22-21(29-18)19-16-6-5-15(11-17(16)28-24-19)26-9-7-25(4)8-10-26;3-2(4,5)1(6)7/h5-6,11-14H,7-10H2,1-4H3,(H,23,27);(H,6,7)
InChIKeySIVADUKFZBPQEF-UHFFFAOYSA-N
XLogP4.11
TPSA111.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(3-methylbutan-2-yl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

US11306078, Example 1.02
CID 141748967
Pyrrolidin-1-yl-[2-(6-pyrrolidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazol-5-yl]methanone
CID 97446559
N-cyclopropyl-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide
CID 97446624
N-ethyl-N-methyl-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide
CID 97446643
2-(6-(4-Methylpiperidin-1-yl)benzo[d]isoxazol-3-yl)thiazole-5-carboxylic acid
CID 118738930
[4-(Dimethylamino)piperidin-1-yl]-[2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone
CID 97446669
N-[3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]acetamide
CID 21928222
2-[2-(5-Methyl-3-pyridin-2-yl-isoxazol-4-yl)-ethyl]-thiazole-5-carboxylic acid (2,2,2-trifluoro-ethyl)-amide
CID 49783338
2-{2-[3-(5-Fluoro-pyridin-2-yl)-5-methyl-isoxazol-4-yl]-ethyl}-thiazole-5-carboxylic acid isopropylamide
CID 59568511
N-methyl-N-[3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]acetamide
CID 140150351
N-[2-(dimethylamino)ethyl]-2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide
CID 97446659
N-butyl-2-[6-(cyclopropylmethylamino)-1,2-benzoxazol-3-yl]-N-methyl-1,3-thiazole-5-carboxamide
CID 97526341

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutan-2-yl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(3-methylbutan-2-yl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155857567) is N-(3-methylbutan-2-yl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(3-methylbutan-2-yl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(3-methylbutan-2-yl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid is CC(C)C(C)NC(=O)c1cnc(-c2noc3cc(N4CCN(C)CC4)ccc23)s1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(3-methylbutan-2-yl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SIVADUKFZBPQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S.C2HF3O2/c1-13(2)14(3)23-20(27)18-12-22-21(29-18)19-16-6-5-15(11-17(16)28-24-19)26-9-7-25(4)8-10-26;3-2(4,5)1(6)7/h5-6,11-14H,7-10H2,1-4H3,(H,23,27);(H,6,7).
What are the key properties of N-(3-methylbutan-2-yl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?
N-(3-methylbutan-2-yl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 527.57 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutan-2-yl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155857567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).