(2R)-2-[[(E)-3-phenylprop-2-enoyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide

C20H18N4O2S — CID 44568621

IUPAC(2R)-2-[[(E)-3-phenylprop-2-enoyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESC[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C20H18N4O2S/c1-14(21-17(25)13-12-15-8-4-2-5-9-15)18(26)22-20-24-23-19(27-20)16-10-6-3-7-11-16/h2-14H,1H3,(H,21,25)(H,22,24,26)/b13-12+/t14-/m1/s1
InChIKeyXKGCWMLEFHEHGA-XTZCOPOCSA-N
MW378.46 g/mol
LogP3.36
Rot. Bonds6

About (2R)-2-[[(E)-3-phenylprop-2-enoyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide

(2R)-2-[[(E)-3-phenylprop-2-enoyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 44568621) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is (2R)-2-[[(E)-3-phenylprop-2-enoyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[(E)-3-phenylprop-2-enoyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID44568621
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name(2R)-2-[[(E)-3-phenylprop-2-enoyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESC[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C20H18N4O2S/c1-14(21-17(25)13-12-15-8-4-2-5-9-15)18(26)22-20-24-23-19(27-20)16-10-6-3-7-11-16/h2-14H,1H3,(H,21,25)(H,22,24,26)/b13-12+/t14-/m1/s1
InChIKeyXKGCWMLEFHEHGA-XTZCOPOCSA-N
XLogP3.36
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(E)-3-phenylprop-2-enoyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of (2R)-2-[[(E)-3-phenylprop-2-enoyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide (CID 44568621) is (2R)-2-[[(E)-3-phenylprop-2-enoyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for (2R)-2-[[(E)-3-phenylprop-2-enoyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for (2R)-2-[[(E)-3-phenylprop-2-enoyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide is C[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)Nc1nnc(-c2ccccc2)s1.
What is the InChIKey of (2R)-2-[[(E)-3-phenylprop-2-enoyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is XKGCWMLEFHEHGA-XTZCOPOCSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-14(21-17(25)13-12-15-8-4-2-5-9-15)18(26)22-20-24-23-19(27-20)16-10-6-3-7-11-16/h2-14H,1H3,(H,21,25)(H,22,24,26)/b13-12+/t14-/m1/s1.
What are the key properties of (2R)-2-[[(E)-3-phenylprop-2-enoyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
(2R)-2-[[(E)-3-phenylprop-2-enoyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 378.46 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(E)-3-phenylprop-2-enoyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 44568621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).