tert-butyl N-[2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-4-(trifluoromethyl)phenyl]carbamate

C20H20F3N5O3S — CID 55970622

IUPACtert-butyl N-[2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-4-(trifluoromethyl)phenyl]carbamate
SMILESCn1cc(-c2nc(C(=O)Nc3cc(C(F)(F)F)ccc3NC(=O)OC(C)(C)C)cs2)cn1
InChIInChI=1S/C20H20F3N5O3S/c1-19(2,3)31-18(30)27-13-6-5-12(20(21,22)23)7-14(13)25-16(29)15-10-32-17(26-15)11-8-24-28(4)9-11/h5-10H,1-4H3,(H,25,29)(H,27,30)
InChIKeyVUTDXIHIQXWHOS-UHFFFAOYSA-N
MW467.47 g/mol
LogP5.16
Rot. Bonds4

About tert-butyl N-[2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-4-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-4-(trifluoromethyl)phenyl]carbamate (PubChem CID 55970622) has the molecular formula C20H20F3N5O3S and a molecular weight of 467.47 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-4-(trifluoromethyl)phenyl]carbamate
PubChem CID55970622
Molecular FormulaC20H20F3N5O3S
Molecular Weight467.47 g/mol
Exact Mass467.12
IUPAC Nametert-butyl N-[2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-4-(trifluoromethyl)phenyl]carbamate
SMILESCn1cc(-c2nc(C(=O)Nc3cc(C(F)(F)F)ccc3NC(=O)OC(C)(C)C)cs2)cn1
InChIInChI=1S/C20H20F3N5O3S/c1-19(2,3)31-18(30)27-13-6-5-12(20(21,22)23)7-14(13)25-16(29)15-10-32-17(26-15)11-8-24-28(4)9-11/h5-10H,1-4H3,(H,25,29)(H,27,30)
InChIKeyVUTDXIHIQXWHOS-UHFFFAOYSA-N
XLogP5.16
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.47
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-benzamidophenyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 55933624
tert-butyl N-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 55970240
N-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 86897235
N-[2-(4-methoxyphenyl)-2-methylpropyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 86866208
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 87002068
N-(2,5-diethoxyphenyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 55790210
2-methyl-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 119187518
N-(2-hydroxy-2,3-dimethylbutyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 111484287
2-(1-methylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 46492572
tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate
CID 121016303
N-(2-hydroxyethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 78887275
methyl 3-[2-[3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]ethynyl]benzoate
CID 55788748

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-4-(trifluoromethyl)phenyl]carbamate (CID 55970622) is tert-butyl N-[2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-4-(trifluoromethyl)phenyl]carbamate is Cn1cc(-c2nc(C(=O)Nc3cc(C(F)(F)F)ccc3NC(=O)OC(C)(C)C)cs2)cn1.
What is the InChIKey of tert-butyl N-[2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is VUTDXIHIQXWHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O3S/c1-19(2,3)31-18(30)27-13-6-5-12(20(21,22)23)7-14(13)25-16(29)15-10-32-17(26-15)11-8-24-28(4)9-11/h5-10H,1-4H3,(H,25,29)(H,27,30).
What are the key properties of tert-butyl N-[2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-4-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 467.47 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 55970622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).