(2S)-3-phenyl-N-[3-(1H-pyrazol-5-yl)phenyl]-2-(1,3-thiazol-4-ylmethylamino)propanamide

C22H21N5OS — CID 67496810

IUPAC(2S)-3-phenyl-N-[3-(1H-pyrazol-5-yl)phenyl]-2-(1,3-thiazol-4-ylmethylamino)propanamide
SMILESO=C(Nc1cccc(-c2ccn[nH]2)c1)[C@H](Cc1ccccc1)NCc1cscn1
InChIInChI=1S/C22H21N5OS/c28-22(26-18-8-4-7-17(12-18)20-9-10-25-27-20)21(11-16-5-2-1-3-6-16)23-13-19-14-29-15-24-19/h1-10,12,14-15,21,23H,11,13H2,(H,25,27)(H,26,28)/t21-/m0/s1
InChIKeySYAVBCIDRXPDMS-NRFANRHFSA-N
MW403.51 g/mol
LogP3.87
Rot. Bonds8

About (2S)-3-phenyl-N-[3-(1H-pyrazol-5-yl)phenyl]-2-(1,3-thiazol-4-ylmethylamino)propanamide

(2S)-3-phenyl-N-[3-(1H-pyrazol-5-yl)phenyl]-2-(1,3-thiazol-4-ylmethylamino)propanamide (PubChem CID 67496810) 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-5-yl)phenyl]-2-(1,3-thiazol-4-ylmethylamino)propanamide.

Molecular Properties

Compound Name(2S)-3-phenyl-N-[3-(1H-pyrazol-5-yl)phenyl]-2-(1,3-thiazol-4-ylmethylamino)propanamide
PubChem CID67496810
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name(2S)-3-phenyl-N-[3-(1H-pyrazol-5-yl)phenyl]-2-(1,3-thiazol-4-ylmethylamino)propanamide
SMILESO=C(Nc1cccc(-c2ccn[nH]2)c1)[C@H](Cc1ccccc1)NCc1cscn1
InChIInChI=1S/C22H21N5OS/c28-22(26-18-8-4-7-17(12-18)20-9-10-25-27-20)21(11-16-5-2-1-3-6-16)23-13-19-14-29-15-24-19/h1-10,12,14-15,21,23H,11,13H2,(H,25,27)(H,26,28)/t21-/m0/s1
InChIKeySYAVBCIDRXPDMS-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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Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-N-[3-(1H-pyrazol-5-yl)phenyl]-2-(1,3-thiazol-4-ylmethylamino)propanamide?
The IUPAC name of (2S)-3-phenyl-N-[3-(1H-pyrazol-5-yl)phenyl]-2-(1,3-thiazol-4-ylmethylamino)propanamide (CID 67496810) is (2S)-3-phenyl-N-[3-(1H-pyrazol-5-yl)phenyl]-2-(1,3-thiazol-4-ylmethylamino)propanamide.
What is the SMILES notation for (2S)-3-phenyl-N-[3-(1H-pyrazol-5-yl)phenyl]-2-(1,3-thiazol-4-ylmethylamino)propanamide?
The canonical SMILES for (2S)-3-phenyl-N-[3-(1H-pyrazol-5-yl)phenyl]-2-(1,3-thiazol-4-ylmethylamino)propanamide is O=C(Nc1cccc(-c2ccn[nH]2)c1)[C@H](Cc1ccccc1)NCc1cscn1.
What is the InChIKey of (2S)-3-phenyl-N-[3-(1H-pyrazol-5-yl)phenyl]-2-(1,3-thiazol-4-ylmethylamino)propanamide?
The InChIKey is SYAVBCIDRXPDMS-NRFANRHFSA-N. The full InChI is InChI=1S/C22H21N5OS/c28-22(26-18-8-4-7-17(12-18)20-9-10-25-27-20)21(11-16-5-2-1-3-6-16)23-13-19-14-29-15-24-19/h1-10,12,14-15,21,23H,11,13H2,(H,25,27)(H,26,28)/t21-/m0/s1.
What are the key properties of (2S)-3-phenyl-N-[3-(1H-pyrazol-5-yl)phenyl]-2-(1,3-thiazol-4-ylmethylamino)propanamide?
(2S)-3-phenyl-N-[3-(1H-pyrazol-5-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-5-yl)phenyl]-2-(1,3-thiazol-4-ylmethylamino)propanamide is sourced from PubChem (CID 67496810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).