2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[1-(dimethylamino)-1-oxopropan-2-yl]-1,3-thiazole-5-carboxamide;propanamide

C23H34N8O4S — CID 142927520

About 2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[1-(dimethylamino)-1-oxopropan-2-yl]-1,3-thiazole-5-carboxamide;propanamide

2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[1-(dimethylamino)-1-oxopropan-2-yl]-1,3-thiazole-5-carboxamide;propanamide (PubChem CID 142927520) has the molecular formula C23H34N8O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is 2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[1-(dimethylamino)-1-oxopropan-2-yl]-1,3-thiazole-5-carboxamide;propanamide.

Molecular Properties

• Compound Name: 2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[1-(dimethylamino)-1-oxopropan-2-yl]-1,3-thiazole-5-carboxamide;propanamide
• PubChem CID: 142927520
• Molecular Formula: C23H34N8O4S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.24
• IUPAC Name: 2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[1-(dimethylamino)-1-oxopropan-2-yl]-1,3-thiazole-5-carboxamide;propanamide
• SMILES: CC(=O)Nc1nc(CCc2ccc(N=C(N)N)cc2)c(C(=O)NC(C)C(=O)N(C)C)s1.CCC(N)=O
• InChI: InChI=1S/C20H27N7O3S.C3H7NO/c1-11(18(30)27(3)4)23-17(29)16-15(26-20(31-16)24-12(2)28)10-7-13-5-8-14(9-6-13)25-19(21)22;1-2-3(4)5/h5-6,8-9,11H,7,10H2,1-4H3,(H,23,29)(H4,21,22,25)(H,24,26,28);2H2,1H3,(H2,4,5)
• InChIKey: PCFQWMXJRSOELO-UHFFFAOYSA-N
• XLogP: 0.88
• TPSA: 198.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[1-(dimethylamino)-1-oxopropan-2-yl]-1,3-thiazole-5-carboxamide;propanamide?

The IUPAC name of 2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[1-(dimethylamino)-1-oxopropan-2-yl]-1,3-thiazole-5-carboxamide;propanamide (CID 142927520) is 2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[1-(dimethylamino)-1-oxopropan-2-yl]-1,3-thiazole-5-carboxamide;propanamide.

What is the SMILES notation for 2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[1-(dimethylamino)-1-oxopropan-2-yl]-1,3-thiazole-5-carboxamide;propanamide?

The canonical SMILES for 2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[1-(dimethylamino)-1-oxopropan-2-yl]-1,3-thiazole-5-carboxamide;propanamide is CC(=O)Nc1nc(CCc2ccc(N=C(N)N)cc2)c(C(=O)NC(C)C(=O)N(C)C)s1.CCC(N)=O.

What is the InChIKey of 2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[1-(dimethylamino)-1-oxopropan-2-yl]-1,3-thiazole-5-carboxamide;propanamide?

The InChIKey is PCFQWMXJRSOELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O3S.C3H7NO/c1-11(18(30)27(3)4)23-17(29)16-15(26-20(31-16)24-12(2)28)10-7-13-5-8-14(9-6-13)25-19(21)22;1-2-3(4)5/h5-6,8-9,11H,7,10H2,1-4H3,(H,23,29)(H4,21,22,25)(H,24,26,28);2H2,1H3,(H2,4,5).

What are the key properties of 2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[1-(dimethylamino)-1-oxopropan-2-yl]-1,3-thiazole-5-carboxamide;propanamide?

2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[1-(dimethylamino)-1-oxopropan-2-yl]-1,3-thiazole-5-carboxamide;propanamide has a molecular weight of 518.64 g/mol, XLogP of 0.88, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[1-(dimethylamino)-1-oxopropan-2-yl]-1,3-thiazole-5-carboxamide;propanamide is sourced from PubChem (CID 142927520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).