(2S)-3-phenyl-N-[3-(1H-pyrazol-4-yl)phenyl]-2-(1,3-thiazol-4-ylmethylamino)propanamide

C22H21N5OS — CID 67495836

IUPAC(2S)-3-phenyl-N-[3-(1H-pyrazol-4-yl)phenyl]-2-(1,3-thiazol-4-ylmethylamino)propanamide
SMILESO=C(Nc1cccc(-c2cn[nH]c2)c1)[C@H](Cc1ccccc1)NCc1cscn1
InChIInChI=1S/C22H21N5OS/c28-22(27-19-8-4-7-17(10-19)18-11-25-26-12-18)21(9-16-5-2-1-3-6-16)23-13-20-14-29-15-24-20/h1-8,10-12,14-15,21,23H,9,13H2,(H,25,26)(H,27,28)/t21-/m0/s1
InChIKeyBDOXDJUJDRXRLK-NRFANRHFSA-N
MW403.51 g/mol
LogP3.87
Rot. Bonds8

About (2S)-3-phenyl-N-[3-(1H-pyrazol-4-yl)phenyl]-2-(1,3-thiazol-4-ylmethylamino)propanamide

(2S)-3-phenyl-N-[3-(1H-pyrazol-4-yl)phenyl]-2-(1,3-thiazol-4-ylmethylamino)propanamide (PubChem CID 67495836) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is (2S)-3-phenyl-N-[3-(1H-pyrazol-4-yl)phenyl]-2-(1,3-thiazol-4-ylmethylamino)propanamide.

Molecular Properties

Compound Name(2S)-3-phenyl-N-[3-(1H-pyrazol-4-yl)phenyl]-2-(1,3-thiazol-4-ylmethylamino)propanamide
PubChem CID67495836
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name(2S)-3-phenyl-N-[3-(1H-pyrazol-4-yl)phenyl]-2-(1,3-thiazol-4-ylmethylamino)propanamide
SMILESO=C(Nc1cccc(-c2cn[nH]c2)c1)[C@H](Cc1ccccc1)NCc1cscn1
InChIInChI=1S/C22H21N5OS/c28-22(27-19-8-4-7-17(10-19)18-11-25-26-12-18)21(9-16-5-2-1-3-6-16)23-13-20-14-29-15-24-20/h1-8,10-12,14-15,21,23H,9,13H2,(H,25,26)(H,27,28)/t21-/m0/s1
InChIKeyBDOXDJUJDRXRLK-NRFANRHFSA-N
XLogP3.87
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1-methylpyrazol-4-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
CID 24791640
(2S)-N-(3-(1H-pyrazol-3-yl)phenyl)-3-phenyl-2-(thiazol-4-ylmethylamino)propanamide
CID 67496810
(2S)-N-[3-(1-methylpyrazol-4-yl)phenyl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 67496991
(2S)-3-phenyl-N-(3-pyridin-4-ylphenyl)-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 67497044
(2S)-N-(3-(2-methylpyridin-4-yl)phenyl)-3-phenyl-2-(thiazol-4-ylmethylamino)propanamide
CID 67497264
N-(2-piperazin-1-ylphenyl)-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 70692368
5-methyl-N-[3-[1-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]ethenyl]phenyl]-1,3-thiazole-2-carboxamide
CID 22978194
1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]-4-piperidinecarboxamide
CID 24792955
N-ethyl-5-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxamide
CID 46889199
N-ethyl-5-[4-[(2S)-piperidin-2-yl]-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide
CID 46889200
5-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-ethyl-1H-pyrazole-3-carboxamide
CID 46889216
(2S)-N-[5-(1-methylpyrazol-4-yl)-2-oxo-1H-pyridin-3-yl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 70693017

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-N-[3-(1H-pyrazol-4-yl)phenyl]-2-(1,3-thiazol-4-ylmethylamino)propanamide?
The IUPAC name of (2S)-3-phenyl-N-[3-(1H-pyrazol-4-yl)phenyl]-2-(1,3-thiazol-4-ylmethylamino)propanamide (CID 67495836) is (2S)-3-phenyl-N-[3-(1H-pyrazol-4-yl)phenyl]-2-(1,3-thiazol-4-ylmethylamino)propanamide.
What is the SMILES notation for (2S)-3-phenyl-N-[3-(1H-pyrazol-4-yl)phenyl]-2-(1,3-thiazol-4-ylmethylamino)propanamide?
The canonical SMILES for (2S)-3-phenyl-N-[3-(1H-pyrazol-4-yl)phenyl]-2-(1,3-thiazol-4-ylmethylamino)propanamide is O=C(Nc1cccc(-c2cn[nH]c2)c1)[C@H](Cc1ccccc1)NCc1cscn1.
What is the InChIKey of (2S)-3-phenyl-N-[3-(1H-pyrazol-4-yl)phenyl]-2-(1,3-thiazol-4-ylmethylamino)propanamide?
The InChIKey is BDOXDJUJDRXRLK-NRFANRHFSA-N. The full InChI is InChI=1S/C22H21N5OS/c28-22(27-19-8-4-7-17(10-19)18-11-25-26-12-18)21(9-16-5-2-1-3-6-16)23-13-20-14-29-15-24-20/h1-8,10-12,14-15,21,23H,9,13H2,(H,25,26)(H,27,28)/t21-/m0/s1.
What are the key properties of (2S)-3-phenyl-N-[3-(1H-pyrazol-4-yl)phenyl]-2-(1,3-thiazol-4-ylmethylamino)propanamide?
(2S)-3-phenyl-N-[3-(1H-pyrazol-4-yl)phenyl]-2-(1,3-thiazol-4-ylmethylamino)propanamide has a molecular weight of 403.51 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-N-[3-(1H-pyrazol-4-yl)phenyl]-2-(1,3-thiazol-4-ylmethylamino)propanamide is sourced from PubChem (CID 67495836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).