3-phenyl-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide

C20H19N7OS — CID 67497547

IUPAC3-phenyl-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide
SMILESO=C(Nc1n[nH]c(-c2ccncc2)n1)C(Cc1ccccc1)NCc1cscn1
InChIInChI=1S/C20H19N7OS/c28-19(25-20-24-18(26-27-20)15-6-8-21-9-7-15)17(10-14-4-2-1-3-5-14)22-11-16-12-29-13-23-16/h1-9,12-13,17,22H,10-11H2,(H2,24,25,26,27,28)
InChIKeyVDIGMGVZZYTJNA-UHFFFAOYSA-N
MW405.49 g/mol
LogP2.66
Rot. Bonds8

About 3-phenyl-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide

3-phenyl-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide (PubChem CID 67497547) has the molecular formula C20H19N7OS and a molecular weight of 405.49 g/mol. Its IUPAC name is 3-phenyl-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide.

Molecular Properties

Compound Name3-phenyl-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide
PubChem CID67497547
Molecular FormulaC20H19N7OS
Molecular Weight405.49 g/mol
Exact Mass405.14
IUPAC Name3-phenyl-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide
SMILESO=C(Nc1n[nH]c(-c2ccncc2)n1)C(Cc1ccccc1)NCc1cscn1
InChIInChI=1S/C20H19N7OS/c28-19(25-20-24-18(26-27-20)15-6-8-21-9-7-15)17(10-14-4-2-1-3-5-14)22-11-16-12-29-13-23-16/h1-9,12-13,17,22H,10-11H2,(H2,24,25,26,27,28)
InChIKeyVDIGMGVZZYTJNA-UHFFFAOYSA-N
XLogP2.66
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-phenyl-N-(4-pyridin-4-ylpyrimidin-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 67497942
(2S)-3-phenyl-N-(2-pyridin-4-yl-1,3-thiazol-5-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 67497281
(2S)-3-phenyl-N-(3-pyridin-4-yl-1,2-oxazol-5-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 67497464
(2S)-3-phenyl-N-(5-pyridin-4-yl-1,3-thiazol-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 87918344
N,N-dimethyl-3-[[3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanoyl]amino]-5-pyridin-4-ylbenzamide
CID 67497676
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]propan-2-yl]carbamate;(2S)-3-phenyl-N-(5-pyridin-4-yl-1H-pyrazol-3-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide;5-pyridin-4-yl-1H-pyrazol-3-amine
CID 159341126
(3S)-4-phenyl-1-(3-pyridin-4-yl-1,2-oxazol-5-yl)-3-(1,3-thiazol-4-ylmethylamino)butan-2-one
CID 162056146
N-(3-penta-1,3-dien-2-yl-1,2-oxazol-5-yl)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 91484912
(2S)-3-(4-fluorophenyl)-N-[5-[2-(methylamino)-4-pyridinyl]-1H-pyrazol-3-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 67496883
(2S)-3-(4-fluorophenyl)-N-[5-(2-methyl-4-pyridinyl)-1H-pyrazol-3-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide;dihydrochloride
CID 67496745
(2S)-3-phenyl-N-(3-pyridin-4-yl-1,2-oxazol-5-yl)-2-(1,3-thiazol-5-ylmethylamino)propanamide
CID 72945162
3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propan-1-ol
CID 63261586

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide?
The IUPAC name of 3-phenyl-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide (CID 67497547) is 3-phenyl-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide.
What is the SMILES notation for 3-phenyl-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide?
The canonical SMILES for 3-phenyl-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide is O=C(Nc1n[nH]c(-c2ccncc2)n1)C(Cc1ccccc1)NCc1cscn1.
What is the InChIKey of 3-phenyl-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide?
The InChIKey is VDIGMGVZZYTJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7OS/c28-19(25-20-24-18(26-27-20)15-6-8-21-9-7-15)17(10-14-4-2-1-3-5-14)22-11-16-12-29-13-23-16/h1-9,12-13,17,22H,10-11H2,(H2,24,25,26,27,28).
What are the key properties of 3-phenyl-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide?
3-phenyl-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide has a molecular weight of 405.49 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide is sourced from PubChem (CID 67497547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).