(4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide

C23H26FN5O2S2 — CID 67773961

IUPAC(4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide
SMILESCC(C)C[C@@H](C=CC(=O)Nc1nnc(-c2ccc(F)cc2)s1)NC(=O)[C@@H](N)Cc1cccs1
InChIInChI=1S/C23H26FN5O2S2/c1-14(2)12-17(26-21(31)19(25)13-18-4-3-11-32-18)9-10-20(30)27-23-29-28-22(33-23)15-5-7-16(24)8-6-15/h3-11,14,17,19H,12-13,25H2,1-2H3,(H,26,31)(H,27,29,30)/t17-,19+/m1/s1
InChIKeyFASUXEMXKMOFCR-MJGOQNOKSA-N
MW487.63 g/mol
LogP4.00
Rot. Bonds10

About (4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide

(4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide (PubChem CID 67773961) has the molecular formula C23H26FN5O2S2 and a molecular weight of 487.63 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide
PubChem CID67773961
Molecular FormulaC23H26FN5O2S2
Molecular Weight487.63 g/mol
Exact Mass487.15
IUPAC Name(4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide
SMILESCC(C)C[C@@H](C=CC(=O)Nc1nnc(-c2ccc(F)cc2)s1)NC(=O)[C@@H](N)Cc1cccs1
InChIInChI=1S/C23H26FN5O2S2/c1-14(2)12-17(26-21(31)19(25)13-18-4-3-11-32-18)9-10-20(30)27-23-29-28-22(33-23)15-5-7-16(24)8-6-15/h3-11,14,17,19H,12-13,25H2,1-2H3,(H,26,31)(H,27,29,30)/t17-,19+/m1/s1
InChIKeyFASUXEMXKMOFCR-MJGOQNOKSA-N
XLogP4.00
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 (4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide?
The IUPAC name of (4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide (CID 67773961) is (4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide.
What is the SMILES notation for (4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide?
The canonical SMILES for (4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide is CC(C)C[C@@H](C=CC(=O)Nc1nnc(-c2ccc(F)cc2)s1)NC(=O)[C@@H](N)Cc1cccs1.
What is the InChIKey of (4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide?
The InChIKey is FASUXEMXKMOFCR-MJGOQNOKSA-N. The full InChI is InChI=1S/C23H26FN5O2S2/c1-14(2)12-17(26-21(31)19(25)13-18-4-3-11-32-18)9-10-20(30)27-23-29-28-22(33-23)15-5-7-16(24)8-6-15/h3-11,14,17,19H,12-13,25H2,1-2H3,(H,26,31)(H,27,29,30)/t17-,19+/m1/s1.
What are the key properties of (4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide?
(4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide has a molecular weight of 487.63 g/mol, XLogP of 4.00, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide is sourced from PubChem (CID 67773961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).