[5-[3-ethyl-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride

C16H19ClN4O2S2 — CID 130345109

IUPAC[5-[3-ethyl-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride
SMILESCCc1cc(-c2cnn(C)c2)cc(S(=O)(=O)c2cnc(CN)s2)c1.Cl
InChIInChI=1S/C16H18N4O2S2.ClH/c1-3-11-4-12(13-8-19-20(2)10-13)6-14(5-11)24(21,22)16-9-18-15(7-17)23-16;/h4-6,8-10H,3,7,17H2,1-2H3;1H
InChIKeyXAJYHKZTSFGXNC-UHFFFAOYSA-N
MW398.94 g/mol
LogP2.82
Rot. Bonds5

About [5-[3-ethyl-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride

[5-[3-ethyl-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride (PubChem CID 130345109) has the molecular formula C16H19ClN4O2S2 and a molecular weight of 398.94 g/mol. Its IUPAC name is [5-[3-ethyl-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[5-[3-ethyl-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride
PubChem CID130345109
Molecular FormulaC16H19ClN4O2S2
Molecular Weight398.94 g/mol
Exact Mass398.06
IUPAC Name[5-[3-ethyl-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride
SMILESCCc1cc(-c2cnn(C)c2)cc(S(=O)(=O)c2cnc(CN)s2)c1.Cl
InChIInChI=1S/C16H18N4O2S2.ClH/c1-3-11-4-12(13-8-19-20(2)10-13)6-14(5-11)24(21,22)16-9-18-15(7-17)23-16;/h4-6,8-10H,3,7,17H2,1-2H3;1H
InChIKeyXAJYHKZTSFGXNC-UHFFFAOYSA-N
XLogP2.82
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 130345110
CID 130345110
[5-[3-(1-Methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine
CID 130345138
[4-[3-Ethyl-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine
CID 130358344
[5-[3-Fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine
CID 130358354
[5-[3-(1-Methylpyrazol-4-yl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine
CID 155525579
[5-[3-Chloro-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine
CID 155560147
[4-[3-(1-Methylpyrazol-4-yl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine
CID 155564105
US10807974, Example 136
CID 130344872
US10807974, Example 154
CID 130358098
US10807974, Example 116
CID 130358315
US10807974, Example 153
CID 130358370
[4-[3-Ethyl-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;trihydrochloride
CID 141671556

Frequently Asked Questions

What is the IUPAC name of [5-[3-ethyl-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride?
The IUPAC name of [5-[3-ethyl-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride (CID 130345109) is [5-[3-ethyl-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride.
What is the SMILES notation for [5-[3-ethyl-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride?
The canonical SMILES for [5-[3-ethyl-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride is CCc1cc(-c2cnn(C)c2)cc(S(=O)(=O)c2cnc(CN)s2)c1.Cl.
What is the InChIKey of [5-[3-ethyl-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride?
The InChIKey is XAJYHKZTSFGXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S2.ClH/c1-3-11-4-12(13-8-19-20(2)10-13)6-14(5-11)24(21,22)16-9-18-15(7-17)23-16;/h4-6,8-10H,3,7,17H2,1-2H3;1H.
What are the key properties of [5-[3-ethyl-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride?
[5-[3-ethyl-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride has a molecular weight of 398.94 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-ethyl-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride is sourced from PubChem (CID 130345109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).