3,3,3-trifluoro-N-[(3S)-4-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-1,3-thiazol-4-yl]-3-methylbutyl]propanamide

C22H26F3N5O2S — CID 87549428

IUPAC3,3,3-trifluoro-N-[(3S)-4-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-1,3-thiazol-4-yl]-3-methylbutyl]propanamide
SMILESCOc1cc(Nc2nc(C[C@@H](C)CCNC(=O)CC(F)(F)F)cs2)ccc1-c1ncc(C)[nH]1
InChIInChI=1S/C22H26F3N5O2S/c1-13(6-7-26-19(31)10-22(23,24)25)8-16-12-33-21(30-16)29-15-4-5-17(18(9-15)32-3)20-27-11-14(2)28-20/h4-5,9,11-13H,6-8,10H2,1-3H3,(H,26,31)(H,27,28)(H,29,30)/t13-/m0/s1
InChIKeyKTSMBOFBSSZBIZ-ZDUSSCGKSA-N
MW481.54 g/mol
LogP5.23
Rot. Bonds10

About 3,3,3-trifluoro-N-[(3S)-4-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-1,3-thiazol-4-yl]-3-methylbutyl]propanamide

3,3,3-trifluoro-N-[(3S)-4-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-1,3-thiazol-4-yl]-3-methylbutyl]propanamide (PubChem CID 87549428) has the molecular formula C22H26F3N5O2S and a molecular weight of 481.54 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[(3S)-4-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-1,3-thiazol-4-yl]-3-methylbutyl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[(3S)-4-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-1,3-thiazol-4-yl]-3-methylbutyl]propanamide
PubChem CID87549428
Molecular FormulaC22H26F3N5O2S
Molecular Weight481.54 g/mol
Exact Mass481.18
IUPAC Name3,3,3-trifluoro-N-[(3S)-4-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-1,3-thiazol-4-yl]-3-methylbutyl]propanamide
SMILESCOc1cc(Nc2nc(C[C@@H](C)CCNC(=O)CC(F)(F)F)cs2)ccc1-c1ncc(C)[nH]1
InChIInChI=1S/C22H26F3N5O2S/c1-13(6-7-26-19(31)10-22(23,24)25)8-16-12-33-21(30-16)29-15-4-5-17(18(9-15)32-3)20-27-11-14(2)28-20/h4-5,9,11-13H,6-8,10H2,1-3H3,(H,26,31)(H,27,28)(H,29,30)/t13-/m0/s1
InChIKeyKTSMBOFBSSZBIZ-ZDUSSCGKSA-N
XLogP5.23
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.54
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-1,3-thiazol-4-yl]propan-2-ol
CID 87371058
N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]-4,6-di(propan-2-yl)pyrimidin-2-amine
CID 68630492
5-[(2-methoxyethylamino)methyl]-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]-1,3-thiazol-2-amine
CID 87549276
6-N-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,6-diamine
CID 68629643
2-[6-[(4-chlorophenyl)methyl]-2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]pyrimidin-4-yl]propan-2-ol
CID 68633058
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]acetamide
CID 30940810
1-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]pyrimidin-4-yl]piperidin-4-ol
CID 68631814
2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 27377889
methyl 3-[2-(3-fluoro-4-methylanilino)-1,3-thiazol-4-yl]propanoate
CID 107039932
ethyl 2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylate
CID 82861980
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,5-dimethoxybenzoate
CID 7486994
N-[4-[2-(butylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide
CID 18567989

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[(3S)-4-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-1,3-thiazol-4-yl]-3-methylbutyl]propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[(3S)-4-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-1,3-thiazol-4-yl]-3-methylbutyl]propanamide (CID 87549428) is 3,3,3-trifluoro-N-[(3S)-4-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-1,3-thiazol-4-yl]-3-methylbutyl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[(3S)-4-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-1,3-thiazol-4-yl]-3-methylbutyl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[(3S)-4-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-1,3-thiazol-4-yl]-3-methylbutyl]propanamide is COc1cc(Nc2nc(C[C@@H](C)CCNC(=O)CC(F)(F)F)cs2)ccc1-c1ncc(C)[nH]1.
What is the InChIKey of 3,3,3-trifluoro-N-[(3S)-4-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-1,3-thiazol-4-yl]-3-methylbutyl]propanamide?
The InChIKey is KTSMBOFBSSZBIZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H26F3N5O2S/c1-13(6-7-26-19(31)10-22(23,24)25)8-16-12-33-21(30-16)29-15-4-5-17(18(9-15)32-3)20-27-11-14(2)28-20/h4-5,9,11-13H,6-8,10H2,1-3H3,(H,26,31)(H,27,28)(H,29,30)/t13-/m0/s1.
What are the key properties of 3,3,3-trifluoro-N-[(3S)-4-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-1,3-thiazol-4-yl]-3-methylbutyl]propanamide?
3,3,3-trifluoro-N-[(3S)-4-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-1,3-thiazol-4-yl]-3-methylbutyl]propanamide has a molecular weight of 481.54 g/mol, XLogP of 5.23, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[(3S)-4-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-1,3-thiazol-4-yl]-3-methylbutyl]propanamide is sourced from PubChem (CID 87549428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).