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[5-[3-(1-methylpyrazol-4-yl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine

C15H16N4O4S3 — CID 155525579

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[5-[3-(1-methylpyrazol-4-yl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine
SMILESCn1cc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3cnc(CN)s3)c2)cn1
InChIInChI=1S/C15H16N4O4S3/c1-19-9-11(7-18-19)10-3-12(25(2,20)21)5-13(4-10)26(22,23)15-8-17-14(6-16)24-15/h3-5,7-9H,6,16H2,1-2H3
InChIKeyAFJUDDQTSKTAGP-UHFFFAOYSA-N
MW412.52 g/mol
LogP1.24
Rot. Bonds5

About [5-[3-(1-methylpyrazol-4-yl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine

[5-[3-(1-methylpyrazol-4-yl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine (PubChem CID 155525579) has the molecular formula C15H16N4O4S3 and a molecular weight of 412.52 g/mol. Its IUPAC name is [5-[3-(1-methylpyrazol-4-yl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-[3-(1-methylpyrazol-4-yl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine
PubChem CID155525579
Molecular FormulaC15H16N4O4S3
Molecular Weight412.52 g/mol
Exact Mass412.03
IUPAC Name[5-[3-(1-methylpyrazol-4-yl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine
SMILESCn1cc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3cnc(CN)s3)c2)cn1
InChIInChI=1S/C15H16N4O4S3/c1-19-9-11(7-18-19)10-3-12(25(2,20)21)5-13(4-10)26(22,23)15-8-17-14(6-16)24-15/h3-5,7-9H,6,16H2,1-2H3
InChIKeyAFJUDDQTSKTAGP-UHFFFAOYSA-N
XLogP1.24
TPSA125.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [5-[3-(1-methylpyrazol-4-yl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine?
The IUPAC name of [5-[3-(1-methylpyrazol-4-yl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine (CID 155525579) is [5-[3-(1-methylpyrazol-4-yl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine.
What is the SMILES notation for [5-[3-(1-methylpyrazol-4-yl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine?
The canonical SMILES for [5-[3-(1-methylpyrazol-4-yl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine is Cn1cc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3cnc(CN)s3)c2)cn1.
What is the InChIKey of [5-[3-(1-methylpyrazol-4-yl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine?
The InChIKey is AFJUDDQTSKTAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4S3/c1-19-9-11(7-18-19)10-3-12(25(2,20)21)5-13(4-10)26(22,23)15-8-17-14(6-16)24-15/h3-5,7-9H,6,16H2,1-2H3.
What are the key properties of [5-[3-(1-methylpyrazol-4-yl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine?
[5-[3-(1-methylpyrazol-4-yl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine has a molecular weight of 412.52 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(1-methylpyrazol-4-yl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine is sourced from PubChem (CID 155525579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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