N-[5-[[2-(2-acetamido-1,3-thiazol-5-yl)-2-iminoethyl]-aminoamino]-6-methyl-3-pyridinyl]-3-(1-fluoroethenoxy)-5-(4-methylpiperazin-1-yl)benzamide

C27H32FN9O3S — CID 136650981

About N-[5-[[2-(2-acetamido-1,3-thiazol-5-yl)-2-iminoethyl]-aminoamino]-6-methyl-3-pyridinyl]-3-(1-fluoroethenoxy)-5-(4-methylpiperazin-1-yl)benzamide

N-[5-[[2-(2-acetamido-1,3-thiazol-5-yl)-2-iminoethyl]-aminoamino]-6-methyl-3-pyridinyl]-3-(1-fluoroethenoxy)-5-(4-methylpiperazin-1-yl)benzamide (PubChem CID 136650981) has the molecular formula C27H32FN9O3S and a molecular weight of 581.68 g/mol. Its IUPAC name is N-[5-[[2-(2-acetamido-1,3-thiazol-5-yl)-2-iminoethyl]-aminoamino]-6-methyl-3-pyridinyl]-3-(1-fluoroethenoxy)-5-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[5-[[2-(2-acetamido-1,3-thiazol-5-yl)-2-iminoethyl]-aminoamino]-6-methyl-3-pyridinyl]-3-(1-fluoroethenoxy)-5-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 136650981
• Molecular Formula: C27H32FN9O3S
• Molecular Weight: 581.68 g/mol
• Exact Mass: 581.23
• IUPAC Name: N-[5-[[2-(2-acetamido-1,3-thiazol-5-yl)-2-iminoethyl]-aminoamino]-6-methyl-3-pyridinyl]-3-(1-fluoroethenoxy)-5-(4-methylpiperazin-1-yl)benzamide
• SMILES: [H]/N=C(/CN(N)c1cc(NC(=O)c2cc(OC(=C)F)cc(N3CCN(C)CC3)c2)cnc1C)c1cnc(NC(C)=O)s1
• InChI: InChI=1S/C27H32FN9O3S/c1-16-24(37(30)15-23(29)25-14-32-27(41-25)33-18(3)38)11-20(13-31-16)34-26(39)19-9-21(12-22(10-19)40-17(2)28)36-7-5-35(4)6-8-36/h9-14,29H,2,5-8,15,30H2,1,3-4H3,(H,34,39)(H,32,33,38)/b29-23-
• InChIKey: HCNRCGCOQXJVDS-FAJYDZGRSA-N
• XLogP: 3.38
• TPSA: 152.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.68
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 N-[5-[[2-(2-acetamido-1,3-thiazol-5-yl)-2-iminoethyl]-aminoamino]-6-methyl-3-pyridinyl]-3-(1-fluoroethenoxy)-5-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of N-[5-[[2-(2-acetamido-1,3-thiazol-5-yl)-2-iminoethyl]-aminoamino]-6-methyl-3-pyridinyl]-3-(1-fluoroethenoxy)-5-(4-methylpiperazin-1-yl)benzamide (CID 136650981) is N-[5-[[2-(2-acetamido-1,3-thiazol-5-yl)-2-iminoethyl]-aminoamino]-6-methyl-3-pyridinyl]-3-(1-fluoroethenoxy)-5-(4-methylpiperazin-1-yl)benzamide.

What is the SMILES notation for N-[5-[[2-(2-acetamido-1,3-thiazol-5-yl)-2-iminoethyl]-aminoamino]-6-methyl-3-pyridinyl]-3-(1-fluoroethenoxy)-5-(4-methylpiperazin-1-yl)benzamide?

The canonical SMILES for N-[5-[[2-(2-acetamido-1,3-thiazol-5-yl)-2-iminoethyl]-aminoamino]-6-methyl-3-pyridinyl]-3-(1-fluoroethenoxy)-5-(4-methylpiperazin-1-yl)benzamide is [H]/N=C(/CN(N)c1cc(NC(=O)c2cc(OC(=C)F)cc(N3CCN(C)CC3)c2)cnc1C)c1cnc(NC(C)=O)s1.

What is the InChIKey of N-[5-[[2-(2-acetamido-1,3-thiazol-5-yl)-2-iminoethyl]-aminoamino]-6-methyl-3-pyridinyl]-3-(1-fluoroethenoxy)-5-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is HCNRCGCOQXJVDS-FAJYDZGRSA-N. The full InChI is InChI=1S/C27H32FN9O3S/c1-16-24(37(30)15-23(29)25-14-32-27(41-25)33-18(3)38)11-20(13-31-16)34-26(39)19-9-21(12-22(10-19)40-17(2)28)36-7-5-35(4)6-8-36/h9-14,29H,2,5-8,15,30H2,1,3-4H3,(H,34,39)(H,32,33,38)/b29-23-.

What are the key properties of N-[5-[[2-(2-acetamido-1,3-thiazol-5-yl)-2-iminoethyl]-aminoamino]-6-methyl-3-pyridinyl]-3-(1-fluoroethenoxy)-5-(4-methylpiperazin-1-yl)benzamide?

N-[5-[[2-(2-acetamido-1,3-thiazol-5-yl)-2-iminoethyl]-aminoamino]-6-methyl-3-pyridinyl]-3-(1-fluoroethenoxy)-5-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 581.68 g/mol, XLogP of 3.38, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[2-(2-acetamido-1,3-thiazol-5-yl)-2-iminoethyl]-aminoamino]-6-methyl-3-pyridinyl]-3-(1-fluoroethenoxy)-5-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 136650981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).