(2S)-N-[(3S)-6-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide

C26H28BrN5O2S — CID 67772963

About (2S)-N-[(3S)-6-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide

(2S)-N-[(3S)-6-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide (PubChem CID 67772963) has the molecular formula C26H28BrN5O2S and a molecular weight of 554.51 g/mol. Its IUPAC name is (2S)-N-[(3S)-6-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S)-6-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide
• PubChem CID: 67772963
• Molecular Formula: C26H28BrN5O2S
• Molecular Weight: 554.51 g/mol
• Exact Mass: 553.11
• IUPAC Name: (2S)-N-[(3S)-6-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide
• SMILES: O=C(C=C[C@H](CCc1ccccc1)NC(=O)[C@@H]1CCCCN1)Nc1nnc(-c2ccc(Br)cc2)s1
• InChI: InChI=1S/C26H28BrN5O2S/c27-20-12-10-19(11-13-20)25-31-32-26(35-25)30-23(33)16-15-21(14-9-18-6-2-1-3-7-18)29-24(34)22-8-4-5-17-28-22/h1-3,6-7,10-13,15-16,21-22,28H,4-5,8-9,14,17H2,(H,29,34)(H,30,32,33)/t21-,22-/m0/s1
• InChIKey: QMBHGZPRYKGFKC-VXKWHMMOSA-N
• XLogP: 4.72
• TPSA: 96.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.51
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-6-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide?

The IUPAC name of (2S)-N-[(3S)-6-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide (CID 67772963) is (2S)-N-[(3S)-6-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(3S)-6-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(3S)-6-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide is O=C(C=C[C@H](CCc1ccccc1)NC(=O)[C@@H]1CCCCN1)Nc1nnc(-c2ccc(Br)cc2)s1.

What is the InChIKey of (2S)-N-[(3S)-6-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide?

The InChIKey is QMBHGZPRYKGFKC-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H28BrN5O2S/c27-20-12-10-19(11-13-20)25-31-32-26(35-25)30-23(33)16-15-21(14-9-18-6-2-1-3-7-18)29-24(34)22-8-4-5-17-28-22/h1-3,6-7,10-13,15-16,21-22,28H,4-5,8-9,14,17H2,(H,29,34)(H,30,32,33)/t21-,22-/m0/s1.

What are the key properties of (2S)-N-[(3S)-6-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide?

(2S)-N-[(3S)-6-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide has a molecular weight of 554.51 g/mol, XLogP of 4.72, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-6-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide is sourced from PubChem (CID 67772963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).