N-[5-(2-aminoanilino)-5-oxopentyl]-5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide

C21H23N5O2S2 — CID 127027506

About N-[5-(2-aminoanilino)-5-oxopentyl]-5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide

N-[5-(2-aminoanilino)-5-oxopentyl]-5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 127027506) has the molecular formula C21H23N5O2S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[5-(2-aminoanilino)-5-oxopentyl]-5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-(2-aminoanilino)-5-oxopentyl]-5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
• PubChem CID: 127027506
• Molecular Formula: C21H23N5O2S2
• Molecular Weight: 441.58 g/mol
• Exact Mass: 441.13
• IUPAC Name: N-[5-(2-aminoanilino)-5-oxopentyl]-5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
• SMILES: Nc1ccccc1NC(=O)CCCCNC(=O)c1nc(-c2nccs2)sc1C1CC1
• InChI: InChI=1S/C21H23N5O2S2/c22-14-5-1-2-6-15(14)25-16(27)7-3-4-10-23-19(28)17-18(13-8-9-13)30-21(26-17)20-24-11-12-29-20/h1-2,5-6,11-13H,3-4,7-10,22H2,(H,23,28)(H,25,27)
• InChIKey: AMSKTFZUOYSDNP-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 110.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.58
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-aminoanilino)-5-oxopentyl]-5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[5-(2-aminoanilino)-5-oxopentyl]-5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (CID 127027506) is N-[5-(2-aminoanilino)-5-oxopentyl]-5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[5-(2-aminoanilino)-5-oxopentyl]-5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[5-(2-aminoanilino)-5-oxopentyl]-5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is Nc1ccccc1NC(=O)CCCCNC(=O)c1nc(-c2nccs2)sc1C1CC1.

What is the InChIKey of N-[5-(2-aminoanilino)-5-oxopentyl]-5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?

The InChIKey is AMSKTFZUOYSDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S2/c22-14-5-1-2-6-15(14)25-16(27)7-3-4-10-23-19(28)17-18(13-8-9-13)30-21(26-17)20-24-11-12-29-20/h1-2,5-6,11-13H,3-4,7-10,22H2,(H,23,28)(H,25,27).

What are the key properties of N-[5-(2-aminoanilino)-5-oxopentyl]-5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?

N-[5-(2-aminoanilino)-5-oxopentyl]-5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 441.58 g/mol, XLogP of 4.26, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-aminoanilino)-5-oxopentyl]-5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 127027506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).