(2S)-3-phenyl-N-(4-pyridin-4-ylpyrimidin-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide

C22H20N6OS — CID 67497939

IUPAC(2S)-3-phenyl-N-(4-pyridin-4-ylpyrimidin-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide
SMILESO=C(Nc1nccc(-c2ccncc2)n1)[C@H](Cc1ccccc1)NCc1cscn1
InChIInChI=1S/C22H20N6OS/c29-21(28-22-24-11-8-19(27-22)17-6-9-23-10-7-17)20(12-16-4-2-1-3-5-16)25-13-18-14-30-15-26-18/h1-11,14-15,20,25H,12-13H2,(H,24,27,28,29)/t20-/m0/s1
InChIKeyFZAQPNUIZQNXKM-FQEVSTJZSA-N
MW416.51 g/mol
LogP3.33
Rot. Bonds8

About (2S)-3-phenyl-N-(4-pyridin-4-ylpyrimidin-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide

(2S)-3-phenyl-N-(4-pyridin-4-ylpyrimidin-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide (PubChem CID 67497939) has the molecular formula C22H20N6OS and a molecular weight of 416.51 g/mol. Its IUPAC name is (2S)-3-phenyl-N-(4-pyridin-4-ylpyrimidin-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide.

Molecular Properties

Compound Name(2S)-3-phenyl-N-(4-pyridin-4-ylpyrimidin-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide
PubChem CID67497939
Molecular FormulaC22H20N6OS
Molecular Weight416.51 g/mol
Exact Mass416.14
IUPAC Name(2S)-3-phenyl-N-(4-pyridin-4-ylpyrimidin-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide
SMILESO=C(Nc1nccc(-c2ccncc2)n1)[C@H](Cc1ccccc1)NCc1cscn1
InChIInChI=1S/C22H20N6OS/c29-21(28-22-24-11-8-19(27-22)17-6-9-23-10-7-17)20(12-16-4-2-1-3-5-16)25-13-18-14-30-15-26-18/h1-11,14-15,20,25H,12-13H2,(H,24,27,28,29)/t20-/m0/s1
InChIKeyFZAQPNUIZQNXKM-FQEVSTJZSA-N
XLogP3.33
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-N-(4-pyridin-4-ylpyrimidin-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide?
The IUPAC name of (2S)-3-phenyl-N-(4-pyridin-4-ylpyrimidin-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide (CID 67497939) is (2S)-3-phenyl-N-(4-pyridin-4-ylpyrimidin-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide.
What is the SMILES notation for (2S)-3-phenyl-N-(4-pyridin-4-ylpyrimidin-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide?
The canonical SMILES for (2S)-3-phenyl-N-(4-pyridin-4-ylpyrimidin-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide is O=C(Nc1nccc(-c2ccncc2)n1)[C@H](Cc1ccccc1)NCc1cscn1.
What is the InChIKey of (2S)-3-phenyl-N-(4-pyridin-4-ylpyrimidin-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide?
The InChIKey is FZAQPNUIZQNXKM-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20N6OS/c29-21(28-22-24-11-8-19(27-22)17-6-9-23-10-7-17)20(12-16-4-2-1-3-5-16)25-13-18-14-30-15-26-18/h1-11,14-15,20,25H,12-13H2,(H,24,27,28,29)/t20-/m0/s1.
What are the key properties of (2S)-3-phenyl-N-(4-pyridin-4-ylpyrimidin-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide?
(2S)-3-phenyl-N-(4-pyridin-4-ylpyrimidin-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide has a molecular weight of 416.51 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-N-(4-pyridin-4-ylpyrimidin-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide is sourced from PubChem (CID 67497939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).