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

C18H16N6OS3 — CID 71449755

IUPAC(2S)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)-N-[5-(1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESO=C(Nc1nnc(-c2cncs2)s1)[C@H](Cc1ccccc1)NCc1cscn1
InChIInChI=1S/C18H16N6OS3/c25-16(22-18-24-23-17(28-18)15-8-19-10-27-15)14(6-12-4-2-1-3-5-12)20-7-13-9-26-11-21-13/h1-5,8-11,14,20H,6-7H2,(H,22,24,25)/t14-/m0/s1
InChIKeyJOSQCIRAOBHESO-AWEZNQCLSA-N
MW428.57 g/mol
LogP3.46
Rot. Bonds8

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

(2S)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)-N-[5-(1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 71449755) has the molecular formula C18H16N6OS3 and a molecular weight of 428.57 g/mol. Its IUPAC name is (2S)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)-N-[5-(1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)-N-[5-(1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID71449755
Molecular FormulaC18H16N6OS3
Molecular Weight428.57 g/mol
Exact Mass428.05
IUPAC Name(2S)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)-N-[5-(1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESO=C(Nc1nnc(-c2cncs2)s1)[C@H](Cc1ccccc1)NCc1cscn1
InChIInChI=1S/C18H16N6OS3/c25-16(22-18-24-23-17(28-18)15-8-19-10-27-15)14(6-12-4-2-1-3-5-12)20-7-13-9-26-11-21-13/h1-5,8-11,14,20H,6-7H2,(H,22,24,25)/t14-/m0/s1
InChIKeyJOSQCIRAOBHESO-AWEZNQCLSA-N
XLogP3.46
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-3-phenyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 67497439
(2S)-N-[5-[2-(methylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 69641837
(2S)-N-[5-(3-methylimidazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 71453407
(2S)-3-phenyl-N-(5-pyridin-4-yl-1,3-thiazol-2-yl)-2-(1,3-thiazol-5-ylmethylamino)propanamide
CID 72945362
(2S)-3-phenyl-N-(5-pyridin-4-yl-1H-pyrazol-3-yl)-2-(1,3-thiazol-5-ylmethylamino)propanamide
CID 73346302
(2S)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanamide
CID 73349343
(2S)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanamide
CID 73353862
(2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(1,3-thiazol-5-ylmethylamino)propanamide
CID 73353863
(2S)-3-phenyl-N-[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-(1,3-thiazol-5-ylmethylamino)propanamide
CID 73353866
2-phenyl-N-[5-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 162658100
2-phenyl-N-[5-[2-[[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 162661966
2-phenyl-N-[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982614

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)-N-[5-(1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of (2S)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)-N-[5-(1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]propanamide (CID 71449755) is (2S)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)-N-[5-(1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for (2S)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)-N-[5-(1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for (2S)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)-N-[5-(1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]propanamide is O=C(Nc1nnc(-c2cncs2)s1)[C@H](Cc1ccccc1)NCc1cscn1.
What is the InChIKey of (2S)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)-N-[5-(1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is JOSQCIRAOBHESO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H16N6OS3/c25-16(22-18-24-23-17(28-18)15-8-19-10-27-15)14(6-12-4-2-1-3-5-12)20-7-13-9-26-11-21-13/h1-5,8-11,14,20H,6-7H2,(H,22,24,25)/t14-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)-N-[5-(1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]propanamide?
(2S)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)-N-[5-(1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 428.57 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)-N-[5-(1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 71449755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).