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

C20H18N6OS2 — CID 67497439

IUPAC(2S)-3-phenyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide
SMILESO=C(Nc1nnc(-c2ccncc2)s1)[C@H](Cc1ccccc1)NCc1cscn1
InChIInChI=1S/C20H18N6OS2/c27-18(24-20-26-25-19(29-20)15-6-8-21-9-7-15)17(10-14-4-2-1-3-5-14)22-11-16-12-28-13-23-16/h1-9,12-13,17,22H,10-11H2,(H,24,26,27)/t17-/m0/s1
InChIKeyGBRGXFKSEDHMJX-KRWDZBQOSA-N
MW422.54 g/mol
LogP3.40
Rot. Bonds8

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

(2S)-3-phenyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide (PubChem CID 67497439) has the molecular formula C20H18N6OS2 and a molecular weight of 422.54 g/mol. Its IUPAC name is (2S)-3-phenyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide.

Molecular Properties

Compound Name(2S)-3-phenyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide
PubChem CID67497439
Molecular FormulaC20H18N6OS2
Molecular Weight422.54 g/mol
Exact Mass422.10
IUPAC Name(2S)-3-phenyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide
SMILESO=C(Nc1nnc(-c2ccncc2)s1)[C@H](Cc1ccccc1)NCc1cscn1
InChIInChI=1S/C20H18N6OS2/c27-18(24-20-26-25-19(29-20)15-6-8-21-9-7-15)17(10-14-4-2-1-3-5-14)22-11-16-12-28-13-23-16/h1-9,12-13,17,22H,10-11H2,(H,24,26,27)/t17-/m0/s1
InChIKeyGBRGXFKSEDHMJX-KRWDZBQOSA-N
XLogP3.40
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-fluorophenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)acetamide
CID 2660463
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CID 49862200
3-phenyl-1-[(1R,5S)-6-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
CID 49862241
N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-(tetrazol-1-yl)benzamide
CID 4880352
2-Phenyl-N-[4-(pyridin-4-YL)-1,3-thiazol-2-YL]acetamide
CID 16344190
(2S)-3-phenyl-N-(4-pyridin-4-ylpyrimidin-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 67497939
(2S)-N-[5-[2-(methylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 69641837
2-phenyl-N-[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982574
2-phenyl-N-[5-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982575
(2S)-2-phenyl-2-[(4-pyridin-4-yl-1,3-thiazol-2-yl)carbamoylamino]acetamide
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2-pyridin-2-yl-N-[5-[[4-[[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]methyl]cyclohexyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90163425
N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-[[4-propyl-5-(2-pyridinyl)-1,2,4-triazol-3-yl]thio]acetamide
CID 651558

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide?
The IUPAC name of (2S)-3-phenyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide (CID 67497439) is (2S)-3-phenyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide.
What is the SMILES notation for (2S)-3-phenyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide?
The canonical SMILES for (2S)-3-phenyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide is O=C(Nc1nnc(-c2ccncc2)s1)[C@H](Cc1ccccc1)NCc1cscn1.
What is the InChIKey of (2S)-3-phenyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide?
The InChIKey is GBRGXFKSEDHMJX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18N6OS2/c27-18(24-20-26-25-19(29-20)15-6-8-21-9-7-15)17(10-14-4-2-1-3-5-14)22-11-16-12-28-13-23-16/h1-9,12-13,17,22H,10-11H2,(H,24,26,27)/t17-/m0/s1.
What are the key properties of (2S)-3-phenyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide?
(2S)-3-phenyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide has a molecular weight of 422.54 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide is sourced from PubChem (CID 67497439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).