[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-(1-oxo-1,4-thiazepan-4-yl)methanone

C21H20F3N5O2S2 — CID 67430440

IUPAC[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-(1-oxo-1,4-thiazepan-4-yl)methanone
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(=O)N3CCCS(=O)CC3)s2)c1
InChIInChI=1S/C21H20F3N5O2S2/c1-13-9-14(11-15(10-13)27-20-25-4-3-17(28-20)21(22,23)24)16-12-26-18(32-16)19(30)29-5-2-7-33(31)8-6-29/h3-4,9-12H,2,5-8H2,1H3,(H,25,27,28)
InChIKeyAEFZGRNTQHHBBM-UHFFFAOYSA-N
MW495.55 g/mol
LogP4.27
Rot. Bonds4

About [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-(1-oxo-1,4-thiazepan-4-yl)methanone

[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-(1-oxo-1,4-thiazepan-4-yl)methanone (PubChem CID 67430440) has the molecular formula C21H20F3N5O2S2 and a molecular weight of 495.55 g/mol. Its IUPAC name is [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-(1-oxo-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-(1-oxo-1,4-thiazepan-4-yl)methanone
PubChem CID67430440
Molecular FormulaC21H20F3N5O2S2
Molecular Weight495.55 g/mol
Exact Mass495.10
IUPAC Name[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-(1-oxo-1,4-thiazepan-4-yl)methanone
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(=O)N3CCCS(=O)CC3)s2)c1
InChIInChI=1S/C21H20F3N5O2S2/c1-13-9-14(11-15(10-13)27-20-25-4-3-17(28-20)21(22,23)24)16-12-26-18(32-16)19(30)29-5-2-7-33(31)8-6-29/h3-4,9-12H,2,5-8H2,1H3,(H,25,27,28)
InChIKeyAEFZGRNTQHHBBM-UHFFFAOYSA-N
XLogP4.27
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]-(1-oxo-1,4-thiazepan-4-yl)methanone
CID 118092745
[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 87397588
5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxylic acid
CID 58456297
1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]piperazin-2-one
CID 123158937
methyl (2S)-4-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]pyrrolidine-2-carboxylate
CID 67430757
1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 58456389
8-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid
CID 67239730
2-hydroxy-1-[(4S)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-1-yl]ethanone
CID 67432985
1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one
CID 67431732
1,4-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxamide
CID 162589238
2-methyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]butane-2,3-diol
CID 67432172
4-[(1R)-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid
CID 73332162

Frequently Asked Questions

What is the IUPAC name of [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-(1-oxo-1,4-thiazepan-4-yl)methanone?
The IUPAC name of [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-(1-oxo-1,4-thiazepan-4-yl)methanone (CID 67430440) is [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-(1-oxo-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-(1-oxo-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-(1-oxo-1,4-thiazepan-4-yl)methanone is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(=O)N3CCCS(=O)CC3)s2)c1.
What is the InChIKey of [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-(1-oxo-1,4-thiazepan-4-yl)methanone?
The InChIKey is AEFZGRNTQHHBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2S2/c1-13-9-14(11-15(10-13)27-20-25-4-3-17(28-20)21(22,23)24)16-12-26-18(32-16)19(30)29-5-2-7-33(31)8-6-29/h3-4,9-12H,2,5-8H2,1H3,(H,25,27,28).
What are the key properties of [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-(1-oxo-1,4-thiazepan-4-yl)methanone?
[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-(1-oxo-1,4-thiazepan-4-yl)methanone has a molecular weight of 495.55 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-(1-oxo-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 67430440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).