N-[4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzamide

C29H23N3O3S2 — CID 10301843

IUPACN-[4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzamide
SMILESCc1cccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)sc2-c2ccnc(NC(=O)c3ccccc3)c2)c1
InChIInChI=1S/C29H23N3O3S2/c1-19-7-6-10-22(17-19)26-27(36-29(32-26)21-11-13-24(14-12-21)37(2,34)35)23-15-16-30-25(18-23)31-28(33)20-8-4-3-5-9-20/h3-18H,1-2H3,(H,30,31,33)
InChIKeySCIGNWNFAKREND-UHFFFAOYSA-N
MW525.66 g/mol
LogP6.50
Rot. Bonds6

About N-[4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzamide

N-[4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzamide (PubChem CID 10301843) has the molecular formula C29H23N3O3S2 and a molecular weight of 525.66 g/mol. Its IUPAC name is N-[4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzamide
PubChem CID10301843
Molecular FormulaC29H23N3O3S2
Molecular Weight525.66 g/mol
Exact Mass525.12
IUPAC NameN-[4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzamide
SMILESCc1cccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)sc2-c2ccnc(NC(=O)c3ccccc3)c2)c1
InChIInChI=1S/C29H23N3O3S2/c1-19-7-6-10-22(17-19)26-27(36-29(32-26)21-11-13-24(14-12-21)37(2,34)35)23-15-16-30-25(18-23)31-28(33)20-8-4-3-5-9-20/h3-18H,1-2H3,(H,30,31,33)
InChIKeySCIGNWNFAKREND-UHFFFAOYSA-N
XLogP6.50
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.66
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzamide?
The IUPAC name of N-[4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzamide (CID 10301843) is N-[4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzamide.
What is the SMILES notation for N-[4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzamide?
The canonical SMILES for N-[4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzamide is Cc1cccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)sc2-c2ccnc(NC(=O)c3ccccc3)c2)c1.
What is the InChIKey of N-[4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzamide?
The InChIKey is SCIGNWNFAKREND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O3S2/c1-19-7-6-10-22(17-19)26-27(36-29(32-26)21-11-13-24(14-12-21)37(2,34)35)23-15-16-30-25(18-23)31-28(33)20-8-4-3-5-9-20/h3-18H,1-2H3,(H,30,31,33).
What are the key properties of N-[4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzamide?
N-[4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzamide has a molecular weight of 525.66 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 10301843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).