2-iodo-N-[4-methyl-3-[(4-pyridin-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]benzamide

C22H19IN4OS — CID 142937250

IUPAC2-iodo-N-[4-methyl-3-[(4-pyridin-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccccc2I)cc1NC1=NC(c2cccnc2)CS1
InChIInChI=1S/C22H19IN4OS/c1-14-8-9-16(25-21(28)17-6-2-3-7-18(17)23)11-19(14)26-22-27-20(13-29-22)15-5-4-10-24-12-15/h2-12,20H,13H2,1H3,(H,25,28)(H,26,27)
InChIKeyRILZEFSBLRXUPY-UHFFFAOYSA-N
MW514.39 g/mol
LogP5.50
Rot. Bonds4

About 2-iodo-N-[4-methyl-3-[(4-pyridin-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]benzamide

2-iodo-N-[4-methyl-3-[(4-pyridin-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]benzamide (PubChem CID 142937250) has the molecular formula C22H19IN4OS and a molecular weight of 514.39 g/mol. Its IUPAC name is 2-iodo-N-[4-methyl-3-[(4-pyridin-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name2-iodo-N-[4-methyl-3-[(4-pyridin-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]benzamide
PubChem CID142937250
Molecular FormulaC22H19IN4OS
Molecular Weight514.39 g/mol
Exact Mass514.03
IUPAC Name2-iodo-N-[4-methyl-3-[(4-pyridin-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccccc2I)cc1NC1=NC(c2cccnc2)CS1
InChIInChI=1S/C22H19IN4OS/c1-14-8-9-16(25-21(28)17-6-2-3-7-18(17)23)11-19(14)26-22-27-20(13-29-22)15-5-4-10-24-12-15/h2-12,20H,13H2,1H3,(H,25,28)(H,26,27)
InChIKeyRILZEFSBLRXUPY-UHFFFAOYSA-N
XLogP5.50
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.39
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[4-methyl-3-[(4-pyridin-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]benzamide?
The IUPAC name of 2-iodo-N-[4-methyl-3-[(4-pyridin-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]benzamide (CID 142937250) is 2-iodo-N-[4-methyl-3-[(4-pyridin-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 2-iodo-N-[4-methyl-3-[(4-pyridin-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 2-iodo-N-[4-methyl-3-[(4-pyridin-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]benzamide is Cc1ccc(NC(=O)c2ccccc2I)cc1NC1=NC(c2cccnc2)CS1.
What is the InChIKey of 2-iodo-N-[4-methyl-3-[(4-pyridin-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]benzamide?
The InChIKey is RILZEFSBLRXUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19IN4OS/c1-14-8-9-16(25-21(28)17-6-2-3-7-18(17)23)11-19(14)26-22-27-20(13-29-22)15-5-4-10-24-12-15/h2-12,20H,13H2,1H3,(H,25,28)(H,26,27).
What are the key properties of 2-iodo-N-[4-methyl-3-[(4-pyridin-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]benzamide?
2-iodo-N-[4-methyl-3-[(4-pyridin-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]benzamide has a molecular weight of 514.39 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[4-methyl-3-[(4-pyridin-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 142937250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).