N-[6-[3-[4-[N-amino-3-[[(Z)-1-(1-methylcyclopropyl)but-1-enyl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N'-oxopropanediamide

C30H30N8O4S — CID 142181044

About N-[6-[3-[4-[N-amino-3-[[(Z)-1-(1-methylcyclopropyl)but-1-enyl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N'-oxopropanediamide

N-[6-[3-[4-[N-amino-3-[[(Z)-1-(1-methylcyclopropyl)but-1-enyl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N'-oxopropanediamide (PubChem CID 142181044) has the molecular formula C30H30N8O4S and a molecular weight of 598.69 g/mol. Its IUPAC name is N-[6-[3-[4-[N-amino-3-[[(Z)-1-(1-methylcyclopropyl)but-1-enyl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N'-oxopropanediamide.

Molecular Properties

• Compound Name: N-[6-[3-[4-[N-amino-3-[[(Z)-1-(1-methylcyclopropyl)but-1-enyl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N'-oxopropanediamide
• PubChem CID: 142181044
• Molecular Formula: C30H30N8O4S
• Molecular Weight: 598.69 g/mol
• Exact Mass: 598.21
• IUPAC Name: N-[6-[3-[4-[N-amino-3-[[(Z)-1-(1-methylcyclopropyl)but-1-enyl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N'-oxopropanediamide
• SMILES: CC/C=C(\Nc1cccc(N(N)Sc2ccc(-c3noc(-c4cccc(NC(=O)CC(=O)N=O)n4)n3)cc2)c1)C1(C)CC1
• InChI: InChI=1S/C30H30N8O4S/c1-3-6-24(30(2)15-16-30)32-20-7-4-8-21(17-20)38(31)43-22-13-11-19(12-14-22)28-35-29(42-37-28)23-9-5-10-25(33-23)34-26(39)18-27(40)36-41/h4-14,17,32H,3,15-16,18,31H2,1-2H3,(H,33,34,39)/b24-6-
• InChIKey: ZEVWCVMGWJUDSN-UMDHDWCXSA-N
• XLogP: 6.31
• TPSA: 168.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.69
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-[4-[N-amino-3-[[(Z)-1-(1-methylcyclopropyl)but-1-enyl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N'-oxopropanediamide?

The IUPAC name of N-[6-[3-[4-[N-amino-3-[[(Z)-1-(1-methylcyclopropyl)but-1-enyl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N'-oxopropanediamide (CID 142181044) is N-[6-[3-[4-[N-amino-3-[[(Z)-1-(1-methylcyclopropyl)but-1-enyl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N'-oxopropanediamide.

What is the SMILES notation for N-[6-[3-[4-[N-amino-3-[[(Z)-1-(1-methylcyclopropyl)but-1-enyl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N'-oxopropanediamide?

The canonical SMILES for N-[6-[3-[4-[N-amino-3-[[(Z)-1-(1-methylcyclopropyl)but-1-enyl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N'-oxopropanediamide is CC/C=C(\Nc1cccc(N(N)Sc2ccc(-c3noc(-c4cccc(NC(=O)CC(=O)N=O)n4)n3)cc2)c1)C1(C)CC1.

What is the InChIKey of N-[6-[3-[4-[N-amino-3-[[(Z)-1-(1-methylcyclopropyl)but-1-enyl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N'-oxopropanediamide?

The InChIKey is ZEVWCVMGWJUDSN-UMDHDWCXSA-N. The full InChI is InChI=1S/C30H30N8O4S/c1-3-6-24(30(2)15-16-30)32-20-7-4-8-21(17-20)38(31)43-22-13-11-19(12-14-22)28-35-29(42-37-28)23-9-5-10-25(33-23)34-26(39)18-27(40)36-41/h4-14,17,32H,3,15-16,18,31H2,1-2H3,(H,33,34,39)/b24-6-.

What are the key properties of N-[6-[3-[4-[N-amino-3-[[(Z)-1-(1-methylcyclopropyl)but-1-enyl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N'-oxopropanediamide?

N-[6-[3-[4-[N-amino-3-[[(Z)-1-(1-methylcyclopropyl)but-1-enyl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N'-oxopropanediamide has a molecular weight of 598.69 g/mol, XLogP of 6.31, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[3-[4-[N-amino-3-[[(Z)-1-(1-methylcyclopropyl)but-1-enyl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N'-oxopropanediamide is sourced from PubChem (CID 142181044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).