(2S)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]-2-[[5-[(2S)-1-[(2Z)-2-[[5-(dimethylamino)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C22H28N8O4S3 — CID 98155522

About (2S)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]-2-[[5-[(2S)-1-[(2Z)-2-[[5-(dimethylamino)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

(2S)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]-2-[[5-[(2S)-1-[(2Z)-2-[[5-(dimethylamino)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 98155522) has the molecular formula C22H28N8O4S3 and a molecular weight of 564.72 g/mol. Its IUPAC name is (2S)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]-2-[[5-[(2S)-1-[(2Z)-2-[[5-(dimethylamino)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]-2-[[5-[(2S)-1-[(2Z)-2-[[5-(dimethylamino)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• PubChem CID: 98155522
• Molecular Formula: C22H28N8O4S3
• Molecular Weight: 564.72 g/mol
• Exact Mass: 564.14
• IUPAC Name: (2S)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]-2-[[5-[(2S)-1-[(2Z)-2-[[5-(dimethylamino)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• SMILES: C[C@H](Sc1nnc(S[C@@H](C)C(=O)N/N=C\c2ccc(N(C)C)o2)s1)C(=O)N/N=C\c1ccc(N(C)C)o1
• InChI: InChI=1S/C22H28N8O4S3/c1-13(19(31)25-23-11-15-7-9-17(33-15)29(3)4)35-21-27-28-22(37-21)36-14(2)20(32)26-24-12-16-8-10-18(34-16)30(5)6/h7-14H,1-6H3,(H,25,31)(H,26,32)/b23-11-,24-12-/t13-,14-/m0/s1
• InChIKey: AIKQSBLUSRLZBD-NWTDOYTESA-N
• XLogP: 3.12
• TPSA: 141.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.72
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_furan_A(15)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]-2-[[5-[(2S)-1-[(2Z)-2-[[5-(dimethylamino)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The IUPAC name of (2S)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]-2-[[5-[(2S)-1-[(2Z)-2-[[5-(dimethylamino)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 98155522) is (2S)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]-2-[[5-[(2S)-1-[(2Z)-2-[[5-(dimethylamino)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

What is the SMILES notation for (2S)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]-2-[[5-[(2S)-1-[(2Z)-2-[[5-(dimethylamino)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The canonical SMILES for (2S)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]-2-[[5-[(2S)-1-[(2Z)-2-[[5-(dimethylamino)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is C[C@H](Sc1nnc(S[C@@H](C)C(=O)N/N=C\c2ccc(N(C)C)o2)s1)C(=O)N/N=C\c1ccc(N(C)C)o1.

What is the InChIKey of (2S)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]-2-[[5-[(2S)-1-[(2Z)-2-[[5-(dimethylamino)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The InChIKey is AIKQSBLUSRLZBD-NWTDOYTESA-N. The full InChI is InChI=1S/C22H28N8O4S3/c1-13(19(31)25-23-11-15-7-9-17(33-15)29(3)4)35-21-27-28-22(37-21)36-14(2)20(32)26-24-12-16-8-10-18(34-16)30(5)6/h7-14H,1-6H3,(H,25,31)(H,26,32)/b23-11-,24-12-/t13-,14-/m0/s1.

What are the key properties of (2S)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]-2-[[5-[(2S)-1-[(2Z)-2-[[5-(dimethylamino)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

(2S)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]-2-[[5-[(2S)-1-[(2Z)-2-[[5-(dimethylamino)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 564.72 g/mol, XLogP of 3.12, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]-2-[[5-[(2S)-1-[(2Z)-2-[[5-(dimethylamino)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 98155522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).