4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(2-phenylethyl)pyridin-2-amine

C30H27N3O2S2 — CID 10165183

IUPAC4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(2-phenylethyl)pyridin-2-amine
SMILESCc1cccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)sc2-c2ccnc(NCCc3ccccc3)c2)c1
InChIInChI=1S/C30H27N3O2S2/c1-21-7-6-10-24(19-21)28-29(36-30(33-28)23-11-13-26(14-12-23)37(2,34)35)25-16-18-32-27(20-25)31-17-15-22-8-4-3-5-9-22/h3-14,16,18-20H,15,17H2,1-2H3,(H,31,32)
InChIKeyDTRYLKVJZPTTIX-UHFFFAOYSA-N
MW525.70 g/mol
LogP6.91
Rot. Bonds8

About 4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(2-phenylethyl)pyridin-2-amine

4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(2-phenylethyl)pyridin-2-amine (PubChem CID 10165183) has the molecular formula C30H27N3O2S2 and a molecular weight of 525.70 g/mol. Its IUPAC name is 4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(2-phenylethyl)pyridin-2-amine.

Molecular Properties

Compound Name4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(2-phenylethyl)pyridin-2-amine
PubChem CID10165183
Molecular FormulaC30H27N3O2S2
Molecular Weight525.70 g/mol
Exact Mass525.15
IUPAC Name4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(2-phenylethyl)pyridin-2-amine
SMILESCc1cccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)sc2-c2ccnc(NCCc3ccccc3)c2)c1
InChIInChI=1S/C30H27N3O2S2/c1-21-7-6-10-24(19-21)28-29(36-30(33-28)23-11-13-26(14-12-23)37(2,34)35)25-16-18-32-27(20-25)31-17-15-22-8-4-3-5-9-22/h3-14,16,18-20H,15,17H2,1-2H3,(H,31,32)
InChIKeyDTRYLKVJZPTTIX-UHFFFAOYSA-N
XLogP6.91
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.70
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-Phenyl-thiazol-2-yl)-pyridin-2-yl-amine
CID 750531
N-(1,3-Thiazol-2-yl)pyridin-2-amine 14
CID 5329327
N-(6-methylpyridin-2-yl)-5-phenyl-1,3-thiazol-2-amine
CID 5329394
4-(4-Fluorophenyl)-2-(1-methylpiperidin-4-yl)-5-(2-(1-(S)-Phenylethyl)amino-4-pyridinyl)thiazole
CID 10390073
2,6-Difluoro-N-{2-fluoro-3-[2-(1-methylethyl)-5-(2-{[2-(methylsulfonyl)ethyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 57989641
2,6-Difluoro-N-{3-[2-(1-methylethyl)-5-(2-{[2-(methylsulfonyl)ethyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 57989894
(5-Methyl-pyridin-2-yl)-(4-phenyl-thiazol-2-yl)-amine
CID 972993
2,4,6-trimethyl-N-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethyl]benzenesulfonamide
CID 7202342
[4-(4-Fluoro-3-methyl-phenyl)-thiazol-2-yl]-pyridin-2-yl-amine
CID 751841
(3-Methyl-pyridin-2-yl)-(4-phenyl-thiazol-2-yl)-amine
CID 1092429
(4-Methyl-pyridin-2-yl)-(4-phenyl-thiazol-2-yl)-amine
CID 2877172
1-benzyl-4,5-dimethyl-3-(2-pyridylsulfonyl)-1H-pyrrol-2-amine
CID 2744024

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(2-phenylethyl)pyridin-2-amine?
The IUPAC name of 4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(2-phenylethyl)pyridin-2-amine (CID 10165183) is 4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(2-phenylethyl)pyridin-2-amine.
What is the SMILES notation for 4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(2-phenylethyl)pyridin-2-amine?
The canonical SMILES for 4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(2-phenylethyl)pyridin-2-amine is Cc1cccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)sc2-c2ccnc(NCCc3ccccc3)c2)c1.
What is the InChIKey of 4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(2-phenylethyl)pyridin-2-amine?
The InChIKey is DTRYLKVJZPTTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O2S2/c1-21-7-6-10-24(19-21)28-29(36-30(33-28)23-11-13-26(14-12-23)37(2,34)35)25-16-18-32-27(20-25)31-17-15-22-8-4-3-5-9-22/h3-14,16,18-20H,15,17H2,1-2H3,(H,31,32).
What are the key properties of 4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(2-phenylethyl)pyridin-2-amine?
4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(2-phenylethyl)pyridin-2-amine has a molecular weight of 525.70 g/mol, XLogP of 6.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(2-phenylethyl)pyridin-2-amine is sourced from PubChem (CID 10165183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).