N-(3-methylphenyl)-4-[3-(4-methylsulfonylphenyl)-4-pyridinyl]-1,3-thiazol-2-amine

C22H19N3O2S2 — CID 56676344

IUPACN-(3-methylphenyl)-4-[3-(4-methylsulfonylphenyl)-4-pyridinyl]-1,3-thiazol-2-amine
SMILESCc1cccc(Nc2nc(-c3ccncc3-c3ccc(S(C)(=O)=O)cc3)cs2)c1
InChIInChI=1S/C22H19N3O2S2/c1-15-4-3-5-17(12-15)24-22-25-21(14-28-22)19-10-11-23-13-20(19)16-6-8-18(9-7-16)29(2,26)27/h3-14H,1-2H3,(H,24,25)
InChIKeyDFWDLCVCHLERMW-UHFFFAOYSA-N
MW421.55 g/mol
LogP5.33
Rot. Bonds5

About N-(3-methylphenyl)-4-[3-(4-methylsulfonylphenyl)-4-pyridinyl]-1,3-thiazol-2-amine

N-(3-methylphenyl)-4-[3-(4-methylsulfonylphenyl)-4-pyridinyl]-1,3-thiazol-2-amine (PubChem CID 56676344) has the molecular formula C22H19N3O2S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N-(3-methylphenyl)-4-[3-(4-methylsulfonylphenyl)-4-pyridinyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(3-methylphenyl)-4-[3-(4-methylsulfonylphenyl)-4-pyridinyl]-1,3-thiazol-2-amine
PubChem CID56676344
Molecular FormulaC22H19N3O2S2
Molecular Weight421.55 g/mol
Exact Mass421.09
IUPAC NameN-(3-methylphenyl)-4-[3-(4-methylsulfonylphenyl)-4-pyridinyl]-1,3-thiazol-2-amine
SMILESCc1cccc(Nc2nc(-c3ccncc3-c3ccc(S(C)(=O)=O)cc3)cs2)c1
InChIInChI=1S/C22H19N3O2S2/c1-15-4-3-5-17(12-15)24-22-25-21(14-28-22)19-10-11-23-13-20(19)16-6-8-18(9-7-16)29(2,26)27/h3-14H,1-2H3,(H,24,25)
InChIKeyDFWDLCVCHLERMW-UHFFFAOYSA-N
XLogP5.33
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.55
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-4-[3-(4-methylsulfonylphenyl)-4-pyridinyl]-1,3-thiazol-2-amine?
The IUPAC name of N-(3-methylphenyl)-4-[3-(4-methylsulfonylphenyl)-4-pyridinyl]-1,3-thiazol-2-amine (CID 56676344) is N-(3-methylphenyl)-4-[3-(4-methylsulfonylphenyl)-4-pyridinyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-(3-methylphenyl)-4-[3-(4-methylsulfonylphenyl)-4-pyridinyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-(3-methylphenyl)-4-[3-(4-methylsulfonylphenyl)-4-pyridinyl]-1,3-thiazol-2-amine is Cc1cccc(Nc2nc(-c3ccncc3-c3ccc(S(C)(=O)=O)cc3)cs2)c1.
What is the InChIKey of N-(3-methylphenyl)-4-[3-(4-methylsulfonylphenyl)-4-pyridinyl]-1,3-thiazol-2-amine?
The InChIKey is DFWDLCVCHLERMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S2/c1-15-4-3-5-17(12-15)24-22-25-21(14-28-22)19-10-11-23-13-20(19)16-6-8-18(9-7-16)29(2,26)27/h3-14H,1-2H3,(H,24,25).
What are the key properties of N-(3-methylphenyl)-4-[3-(4-methylsulfonylphenyl)-4-pyridinyl]-1,3-thiazol-2-amine?
N-(3-methylphenyl)-4-[3-(4-methylsulfonylphenyl)-4-pyridinyl]-1,3-thiazol-2-amine has a molecular weight of 421.55 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-4-[3-(4-methylsulfonylphenyl)-4-pyridinyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 56676344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).