4-(2-methyl-4-pyridinyl)-N-(4-methylsulfonylphenyl)-5-(phenoxymethyl)-1,3-thiazol-2-amine

C23H21N3O3S2 — CID 164587781

IUPAC4-(2-methyl-4-pyridinyl)-N-(4-methylsulfonylphenyl)-5-(phenoxymethyl)-1,3-thiazol-2-amine
SMILESCc1cc(-c2nc(Nc3ccc(S(C)(=O)=O)cc3)sc2COc2ccccc2)ccn1
InChIInChI=1S/C23H21N3O3S2/c1-16-14-17(12-13-24-16)22-21(15-29-19-6-4-3-5-7-19)30-23(26-22)25-18-8-10-20(11-9-18)31(2,27)28/h3-14H,15H2,1-2H3,(H,25,26)
InChIKeyYBMSGZVWJWAJOB-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.24
Rot. Bonds7

About 4-(2-methyl-4-pyridinyl)-N-(4-methylsulfonylphenyl)-5-(phenoxymethyl)-1,3-thiazol-2-amine

4-(2-methyl-4-pyridinyl)-N-(4-methylsulfonylphenyl)-5-(phenoxymethyl)-1,3-thiazol-2-amine (PubChem CID 164587781) has the molecular formula C23H21N3O3S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 4-(2-methyl-4-pyridinyl)-N-(4-methylsulfonylphenyl)-5-(phenoxymethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(2-methyl-4-pyridinyl)-N-(4-methylsulfonylphenyl)-5-(phenoxymethyl)-1,3-thiazol-2-amine
PubChem CID164587781
Molecular FormulaC23H21N3O3S2
Molecular Weight451.57 g/mol
Exact Mass451.10
IUPAC Name4-(2-methyl-4-pyridinyl)-N-(4-methylsulfonylphenyl)-5-(phenoxymethyl)-1,3-thiazol-2-amine
SMILESCc1cc(-c2nc(Nc3ccc(S(C)(=O)=O)cc3)sc2COc2ccccc2)ccn1
InChIInChI=1S/C23H21N3O3S2/c1-16-14-17(12-13-24-16)22-21(15-29-19-6-4-3-5-7-19)30-23(26-22)25-18-8-10-20(11-9-18)31(2,27)28/h3-14H,15H2,1-2H3,(H,25,26)
InChIKeyYBMSGZVWJWAJOB-UHFFFAOYSA-N
XLogP5.24
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-4-pyridinyl)-N-(4-methylsulfonylphenyl)-5-(phenoxymethyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-(2-methyl-4-pyridinyl)-N-(4-methylsulfonylphenyl)-5-(phenoxymethyl)-1,3-thiazol-2-amine (CID 164587781) is 4-(2-methyl-4-pyridinyl)-N-(4-methylsulfonylphenyl)-5-(phenoxymethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(2-methyl-4-pyridinyl)-N-(4-methylsulfonylphenyl)-5-(phenoxymethyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-(2-methyl-4-pyridinyl)-N-(4-methylsulfonylphenyl)-5-(phenoxymethyl)-1,3-thiazol-2-amine is Cc1cc(-c2nc(Nc3ccc(S(C)(=O)=O)cc3)sc2COc2ccccc2)ccn1.
What is the InChIKey of 4-(2-methyl-4-pyridinyl)-N-(4-methylsulfonylphenyl)-5-(phenoxymethyl)-1,3-thiazol-2-amine?
The InChIKey is YBMSGZVWJWAJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S2/c1-16-14-17(12-13-24-16)22-21(15-29-19-6-4-3-5-7-19)30-23(26-22)25-18-8-10-20(11-9-18)31(2,27)28/h3-14H,15H2,1-2H3,(H,25,26).
What are the key properties of 4-(2-methyl-4-pyridinyl)-N-(4-methylsulfonylphenyl)-5-(phenoxymethyl)-1,3-thiazol-2-amine?
4-(2-methyl-4-pyridinyl)-N-(4-methylsulfonylphenyl)-5-(phenoxymethyl)-1,3-thiazol-2-amine has a molecular weight of 451.57 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-4-pyridinyl)-N-(4-methylsulfonylphenyl)-5-(phenoxymethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 164587781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).