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

C29H25N3O2S2 — CID 10142340

IUPACN-benzyl-4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine
SMILESCc1cccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)sc2-c2ccnc(NCc3ccccc3)c2)c1
InChIInChI=1S/C29H25N3O2S2/c1-20-7-6-10-23(17-20)27-28(35-29(32-27)22-11-13-25(14-12-22)36(2,33)34)24-15-16-30-26(18-24)31-19-21-8-4-3-5-9-21/h3-18H,19H2,1-2H3,(H,30,31)
InChIKeyVTJQDHUUFIHILV-UHFFFAOYSA-N
MW511.67 g/mol
LogP6.86
Rot. Bonds7

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

N-benzyl-4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine (PubChem CID 10142340) has the molecular formula C29H25N3O2S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is N-benzyl-4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-benzyl-4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine
PubChem CID10142340
Molecular FormulaC29H25N3O2S2
Molecular Weight511.67 g/mol
Exact Mass511.14
IUPAC NameN-benzyl-4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine
SMILESCc1cccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)sc2-c2ccnc(NCc3ccccc3)c2)c1
InChIInChI=1S/C29H25N3O2S2/c1-20-7-6-10-23(17-20)27-28(35-29(32-27)22-11-13-25(14-12-22)36(2,33)34)24-15-16-30-26(18-24)31-19-21-8-4-3-5-9-21/h3-18H,19H2,1-2H3,(H,30,31)
InChIKeyVTJQDHUUFIHILV-UHFFFAOYSA-N
XLogP6.86
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine?
The IUPAC name of N-benzyl-4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine (CID 10142340) is N-benzyl-4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine.
What is the SMILES notation for N-benzyl-4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine?
The canonical SMILES for N-benzyl-4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine is Cc1cccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)sc2-c2ccnc(NCc3ccccc3)c2)c1.
What is the InChIKey of N-benzyl-4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine?
The InChIKey is VTJQDHUUFIHILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O2S2/c1-20-7-6-10-23(17-20)27-28(35-29(32-27)22-11-13-25(14-12-22)36(2,33)34)24-15-16-30-26(18-24)31-19-21-8-4-3-5-9-21/h3-18H,19H2,1-2H3,(H,30,31).
What are the key properties of N-benzyl-4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine?
N-benzyl-4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine has a molecular weight of 511.67 g/mol, XLogP of 6.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 10142340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).