N-(3-methylphenyl)-4-[3-(3-morpholin-4-ylprop-1-ynyl)-4-pyridinyl]-1,3-thiazol-2-amine

C22H22N4OS — CID 56676342

IUPACN-(3-methylphenyl)-4-[3-(3-morpholin-4-ylprop-1-ynyl)-4-pyridinyl]-1,3-thiazol-2-amine
SMILESCc1cccc(Nc2nc(-c3ccncc3C#CCN3CCOCC3)cs2)c1
InChIInChI=1S/C22H22N4OS/c1-17-4-2-6-19(14-17)24-22-25-21(16-28-22)20-7-8-23-15-18(20)5-3-9-26-10-12-27-13-11-26/h2,4,6-8,14-16H,9-13H2,1H3,(H,24,25)
InChIKeyFZYAPOCDQNGXIB-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.94
Rot. Bonds4

About N-(3-methylphenyl)-4-[3-(3-morpholin-4-ylprop-1-ynyl)-4-pyridinyl]-1,3-thiazol-2-amine

N-(3-methylphenyl)-4-[3-(3-morpholin-4-ylprop-1-ynyl)-4-pyridinyl]-1,3-thiazol-2-amine (PubChem CID 56676342) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is N-(3-methylphenyl)-4-[3-(3-morpholin-4-ylprop-1-ynyl)-4-pyridinyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(3-methylphenyl)-4-[3-(3-morpholin-4-ylprop-1-ynyl)-4-pyridinyl]-1,3-thiazol-2-amine
PubChem CID56676342
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC NameN-(3-methylphenyl)-4-[3-(3-morpholin-4-ylprop-1-ynyl)-4-pyridinyl]-1,3-thiazol-2-amine
SMILESCc1cccc(Nc2nc(-c3ccncc3C#CCN3CCOCC3)cs2)c1
InChIInChI=1S/C22H22N4OS/c1-17-4-2-6-19(14-17)24-22-25-21(16-28-22)20-7-8-23-15-18(20)5-3-9-26-10-12-27-13-11-26/h2,4,6-8,14-16H,9-13H2,1H3,(H,24,25)
InChIKeyFZYAPOCDQNGXIB-UHFFFAOYSA-N
XLogP3.94
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-4-[3-(3-morpholin-4-ylprop-1-ynyl)-4-pyridinyl]-1,3-thiazol-2-amine?
The IUPAC name of N-(3-methylphenyl)-4-[3-(3-morpholin-4-ylprop-1-ynyl)-4-pyridinyl]-1,3-thiazol-2-amine (CID 56676342) is N-(3-methylphenyl)-4-[3-(3-morpholin-4-ylprop-1-ynyl)-4-pyridinyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-(3-methylphenyl)-4-[3-(3-morpholin-4-ylprop-1-ynyl)-4-pyridinyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-(3-methylphenyl)-4-[3-(3-morpholin-4-ylprop-1-ynyl)-4-pyridinyl]-1,3-thiazol-2-amine is Cc1cccc(Nc2nc(-c3ccncc3C#CCN3CCOCC3)cs2)c1.
What is the InChIKey of N-(3-methylphenyl)-4-[3-(3-morpholin-4-ylprop-1-ynyl)-4-pyridinyl]-1,3-thiazol-2-amine?
The InChIKey is FZYAPOCDQNGXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-17-4-2-6-19(14-17)24-22-25-21(16-28-22)20-7-8-23-15-18(20)5-3-9-26-10-12-27-13-11-26/h2,4,6-8,14-16H,9-13H2,1H3,(H,24,25).
What are the key properties of N-(3-methylphenyl)-4-[3-(3-morpholin-4-ylprop-1-ynyl)-4-pyridinyl]-1,3-thiazol-2-amine?
N-(3-methylphenyl)-4-[3-(3-morpholin-4-ylprop-1-ynyl)-4-pyridinyl]-1,3-thiazol-2-amine has a molecular weight of 390.51 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-4-[3-(3-morpholin-4-ylprop-1-ynyl)-4-pyridinyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 56676342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).