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

C20H17N5O4S — CID 25115358

IUPAC(2R)-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
SMILESC[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C20H17N5O4S/c1-13(21-17(26)12-7-14-5-3-2-4-6-14)18(27)22-20-24-23-19(30-20)15-8-10-16(11-9-15)25(28)29/h2-13H,1H3,(H,21,26)(H,22,24,27)/b12-7+/t13-/m1/s1
InChIKeyMYSOONWMJUSWRF-BWODNOAJSA-N
MW423.45 g/mol
LogP3.27
Rot. Bonds7

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

(2R)-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide (PubChem CID 25115358) has the molecular formula C20H17N5O4S and a molecular weight of 423.45 g/mol. Its IUPAC name is (2R)-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
PubChem CID25115358
Molecular FormulaC20H17N5O4S
Molecular Weight423.45 g/mol
Exact Mass423.10
IUPAC Name(2R)-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
SMILESC[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C20H17N5O4S/c1-13(21-17(26)12-7-14-5-3-2-4-6-14)18(27)22-20-24-23-19(30-20)15-8-10-16(11-9-15)25(28)29/h2-13H,1H3,(H,21,26)(H,22,24,27)/b12-7+/t13-/m1/s1
InChIKeyMYSOONWMJUSWRF-BWODNOAJSA-N
XLogP3.27
TPSA127.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The IUPAC name of (2R)-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide (CID 25115358) is (2R)-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The canonical SMILES for (2R)-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide is C[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of (2R)-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The InChIKey is MYSOONWMJUSWRF-BWODNOAJSA-N. The full InChI is InChI=1S/C20H17N5O4S/c1-13(21-17(26)12-7-14-5-3-2-4-6-14)18(27)22-20-24-23-19(30-20)15-8-10-16(11-9-15)25(28)29/h2-13H,1H3,(H,21,26)(H,22,24,27)/b12-7+/t13-/m1/s1.
What are the key properties of (2R)-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
(2R)-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide has a molecular weight of 423.45 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide is sourced from PubChem (CID 25115358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).