N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-4-(2-methylsulfonylethyl)aniline

C17H20N4O2S2 — CID 167933813

IUPACN-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-4-(2-methylsulfonylethyl)aniline
SMILESCn1cc(-c2nc(CNc3ccc(CCS(C)(=O)=O)cc3)cs2)cn1
InChIInChI=1S/C17H20N4O2S2/c1-21-11-14(9-19-21)17-20-16(12-24-17)10-18-15-5-3-13(4-6-15)7-8-25(2,22)23/h3-6,9,11-12,18H,7-8,10H2,1-2H3
InChIKeyAGRBMAOMPPTOCE-UHFFFAOYSA-N
MW376.51 g/mol
LogP2.74
Rot. Bonds7

About N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-4-(2-methylsulfonylethyl)aniline

N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-4-(2-methylsulfonylethyl)aniline (PubChem CID 167933813) has the molecular formula C17H20N4O2S2 and a molecular weight of 376.51 g/mol. Its IUPAC name is N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-4-(2-methylsulfonylethyl)aniline.

Molecular Properties

Compound NameN-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-4-(2-methylsulfonylethyl)aniline
PubChem CID167933813
Molecular FormulaC17H20N4O2S2
Molecular Weight376.51 g/mol
Exact Mass376.10
IUPAC NameN-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-4-(2-methylsulfonylethyl)aniline
SMILESCn1cc(-c2nc(CNc3ccc(CCS(C)(=O)=O)cc3)cs2)cn1
InChIInChI=1S/C17H20N4O2S2/c1-21-11-14(9-19-21)17-20-16(12-24-17)10-18-15-5-3-13(4-6-15)7-8-25(2,22)23/h3-6,9,11-12,18H,7-8,10H2,1-2H3
InChIKeyAGRBMAOMPPTOCE-UHFFFAOYSA-N
XLogP2.74
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-methylpyrazol-4-yl)-4-(3-phenylpropylsulfonylmethyl)-1,3-thiazole
CID 52783972
4-propyl-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline
CID 112796910
4-ethyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole
CID 115662825
methyl 3-methyl-4-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylamino]benzoate
CID 75380538
1-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide
CID 35534129
(1R)-1-(2-chlorophenyl)-N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]ethanamine
CID 97021228
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-methylpyrazol-4-amine
CID 78921412
2-(1-methylpyrazol-4-yl)-4-(phenoxymethyl)-1,3-thiazole
CID 47287665
N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 55847165
(2S)-1-(4-methylpyrazol-1-yl)-N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 95317597
2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-ol
CID 130501332
2-(1-methylpyrazol-4-yl)-1-[(2-phenyl-1,3-thiazol-4-yl)methylamino]propan-2-ol
CID 111457694

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-4-(2-methylsulfonylethyl)aniline?
The IUPAC name of N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-4-(2-methylsulfonylethyl)aniline (CID 167933813) is N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-4-(2-methylsulfonylethyl)aniline.
What is the SMILES notation for N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-4-(2-methylsulfonylethyl)aniline?
The canonical SMILES for N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-4-(2-methylsulfonylethyl)aniline is Cn1cc(-c2nc(CNc3ccc(CCS(C)(=O)=O)cc3)cs2)cn1.
What is the InChIKey of N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-4-(2-methylsulfonylethyl)aniline?
The InChIKey is AGRBMAOMPPTOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S2/c1-21-11-14(9-19-21)17-20-16(12-24-17)10-18-15-5-3-13(4-6-15)7-8-25(2,22)23/h3-6,9,11-12,18H,7-8,10H2,1-2H3.
What are the key properties of N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-4-(2-methylsulfonylethyl)aniline?
N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-4-(2-methylsulfonylethyl)aniline has a molecular weight of 376.51 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-4-(2-methylsulfonylethyl)aniline is sourced from PubChem (CID 167933813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).