3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[(prop-2-ynylamino)methyl]-1,3-thiazol-2-yl]benzamide

C27H24N4O4S2 — CID 90655321

IUPAC3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[(prop-2-ynylamino)methyl]-1,3-thiazol-2-yl]benzamide
SMILESC#CCNCc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3ncccc3C)c2)n1
InChIInChI=1S/C27H24N4O4S2/c1-4-11-28-16-21-17-36-27(30-21)31-26(32)20-13-19(25-18(2)6-5-12-29-25)14-23(15-20)35-22-7-9-24(10-8-22)37(3,33)34/h1,5-10,12-15,17,28H,11,16H2,2-3H3,(H,30,31,32)
InChIKeyAMDDBPFZRBYGQL-UHFFFAOYSA-N
MW532.65 g/mol
LogP4.68
Rot. Bonds9

About 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[(prop-2-ynylamino)methyl]-1,3-thiazol-2-yl]benzamide

3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[(prop-2-ynylamino)methyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 90655321) has the molecular formula C27H24N4O4S2 and a molecular weight of 532.65 g/mol. Its IUPAC name is 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[(prop-2-ynylamino)methyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[(prop-2-ynylamino)methyl]-1,3-thiazol-2-yl]benzamide
PubChem CID90655321
Molecular FormulaC27H24N4O4S2
Molecular Weight532.65 g/mol
Exact Mass532.12
IUPAC Name3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[(prop-2-ynylamino)methyl]-1,3-thiazol-2-yl]benzamide
SMILESC#CCNCc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3ncccc3C)c2)n1
InChIInChI=1S/C27H24N4O4S2/c1-4-11-28-16-21-17-36-27(30-21)31-26(32)20-13-19(25-18(2)6-5-12-29-25)14-23(15-20)35-22-7-9-24(10-8-22)37(3,33)34/h1,5-10,12-15,17,28H,11,16H2,2-3H3,(H,30,31,32)
InChIKeyAMDDBPFZRBYGQL-UHFFFAOYSA-N
XLogP4.68
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[(prop-2-ynylamino)methyl]-1,3-thiazol-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[(prop-2-ynylamino)methyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[(prop-2-ynylamino)methyl]-1,3-thiazol-2-yl]benzamide (CID 90655321) is 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[(prop-2-ynylamino)methyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[(prop-2-ynylamino)methyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[(prop-2-ynylamino)methyl]-1,3-thiazol-2-yl]benzamide is C#CCNCc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3ncccc3C)c2)n1.
What is the InChIKey of 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[(prop-2-ynylamino)methyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is AMDDBPFZRBYGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4S2/c1-4-11-28-16-21-17-36-27(30-21)31-26(32)20-13-19(25-18(2)6-5-12-29-25)14-23(15-20)35-22-7-9-24(10-8-22)37(3,33)34/h1,5-10,12-15,17,28H,11,16H2,2-3H3,(H,30,31,32).
What are the key properties of 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[(prop-2-ynylamino)methyl]-1,3-thiazol-2-yl]benzamide?
3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[(prop-2-ynylamino)methyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 532.65 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[(prop-2-ynylamino)methyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 90655321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).