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

C23H23N5OS — CID 67496991

IUPAC(2S)-N-[3-(1-methylpyrazol-4-yl)phenyl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide
SMILESCn1cc(-c2cccc(NC(=O)[C@H](Cc3ccccc3)NCc3cscn3)c2)cn1
InChIInChI=1S/C23H23N5OS/c1-28-14-19(12-26-28)18-8-5-9-20(11-18)27-23(29)22(10-17-6-3-2-4-7-17)24-13-21-15-30-16-25-21/h2-9,11-12,14-16,22,24H,10,13H2,1H3,(H,27,29)/t22-/m0/s1
InChIKeyDNLKPQWMEAUUEV-QFIPXVFZSA-N
MW417.54 g/mol
LogP3.88
Rot. Bonds8

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

(2S)-N-[3-(1-methylpyrazol-4-yl)phenyl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide (PubChem CID 67496991) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is (2S)-N-[3-(1-methylpyrazol-4-yl)phenyl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[3-(1-methylpyrazol-4-yl)phenyl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide
PubChem CID67496991
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC Name(2S)-N-[3-(1-methylpyrazol-4-yl)phenyl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide
SMILESCn1cc(-c2cccc(NC(=O)[C@H](Cc3ccccc3)NCc3cscn3)c2)cn1
InChIInChI=1S/C23H23N5OS/c1-28-14-19(12-26-28)18-8-5-9-20(11-18)27-23(29)22(10-17-6-3-2-4-7-17)24-13-21-15-30-16-25-21/h2-9,11-12,14-16,22,24H,10,13H2,1H3,(H,27,29)/t22-/m0/s1
InChIKeyDNLKPQWMEAUUEV-QFIPXVFZSA-N
XLogP3.88
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(1-methylpyrazol-4-yl)phenyl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide?
The IUPAC name of (2S)-N-[3-(1-methylpyrazol-4-yl)phenyl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide (CID 67496991) is (2S)-N-[3-(1-methylpyrazol-4-yl)phenyl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide.
What is the SMILES notation for (2S)-N-[3-(1-methylpyrazol-4-yl)phenyl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide?
The canonical SMILES for (2S)-N-[3-(1-methylpyrazol-4-yl)phenyl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide is Cn1cc(-c2cccc(NC(=O)[C@H](Cc3ccccc3)NCc3cscn3)c2)cn1.
What is the InChIKey of (2S)-N-[3-(1-methylpyrazol-4-yl)phenyl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide?
The InChIKey is DNLKPQWMEAUUEV-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-28-14-19(12-26-28)18-8-5-9-20(11-18)27-23(29)22(10-17-6-3-2-4-7-17)24-13-21-15-30-16-25-21/h2-9,11-12,14-16,22,24H,10,13H2,1H3,(H,27,29)/t22-/m0/s1.
What are the key properties of (2S)-N-[3-(1-methylpyrazol-4-yl)phenyl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide?
(2S)-N-[3-(1-methylpyrazol-4-yl)phenyl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide has a molecular weight of 417.54 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(1-methylpyrazol-4-yl)phenyl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide is sourced from PubChem (CID 67496991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).