4-methyl-N-[(2S)-1-(naphthalen-2-ylamino)-1,8-dioxo-9-phenylnonan-2-yl]thiadiazole-5-carboxamide

C29H30N4O3S — CID 69319752

About 4-methyl-N-[(2S)-1-(naphthalen-2-ylamino)-1,8-dioxo-9-phenylnonan-2-yl]thiadiazole-5-carboxamide

4-methyl-N-[(2S)-1-(naphthalen-2-ylamino)-1,8-dioxo-9-phenylnonan-2-yl]thiadiazole-5-carboxamide (PubChem CID 69319752) has the molecular formula C29H30N4O3S and a molecular weight of 514.65 g/mol. Its IUPAC name is 4-methyl-N-[(2S)-1-(naphthalen-2-ylamino)-1,8-dioxo-9-phenylnonan-2-yl]thiadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-methyl-N-[(2S)-1-(naphthalen-2-ylamino)-1,8-dioxo-9-phenylnonan-2-yl]thiadiazole-5-carboxamide
• PubChem CID: 69319752
• Molecular Formula: C29H30N4O3S
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.20
• IUPAC Name: 4-methyl-N-[(2S)-1-(naphthalen-2-ylamino)-1,8-dioxo-9-phenylnonan-2-yl]thiadiazole-5-carboxamide
• SMILES: Cc1nnsc1C(=O)N[C@@H](CCCCCC(=O)Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1
• InChI: InChI=1S/C29H30N4O3S/c1-20-27(37-33-32-20)29(36)31-26(15-7-3-6-14-25(34)18-21-10-4-2-5-11-21)28(35)30-24-17-16-22-12-8-9-13-23(22)19-24/h2,4-5,8-13,16-17,19,26H,3,6-7,14-15,18H2,1H3,(H,30,35)(H,31,36)/t26-/m0/s1
• InChIKey: POIPOTVNAYMXTO-SANMLTNESA-N
• XLogP: 5.50
• TPSA: 101.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2S)-1-(naphthalen-2-ylamino)-1,8-dioxo-9-phenylnonan-2-yl]thiadiazole-5-carboxamide?

The IUPAC name of 4-methyl-N-[(2S)-1-(naphthalen-2-ylamino)-1,8-dioxo-9-phenylnonan-2-yl]thiadiazole-5-carboxamide (CID 69319752) is 4-methyl-N-[(2S)-1-(naphthalen-2-ylamino)-1,8-dioxo-9-phenylnonan-2-yl]thiadiazole-5-carboxamide.

What is the SMILES notation for 4-methyl-N-[(2S)-1-(naphthalen-2-ylamino)-1,8-dioxo-9-phenylnonan-2-yl]thiadiazole-5-carboxamide?

The canonical SMILES for 4-methyl-N-[(2S)-1-(naphthalen-2-ylamino)-1,8-dioxo-9-phenylnonan-2-yl]thiadiazole-5-carboxamide is Cc1nnsc1C(=O)N[C@@H](CCCCCC(=O)Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1.

What is the InChIKey of 4-methyl-N-[(2S)-1-(naphthalen-2-ylamino)-1,8-dioxo-9-phenylnonan-2-yl]thiadiazole-5-carboxamide?

The InChIKey is POIPOTVNAYMXTO-SANMLTNESA-N. The full InChI is InChI=1S/C29H30N4O3S/c1-20-27(37-33-32-20)29(36)31-26(15-7-3-6-14-25(34)18-21-10-4-2-5-11-21)28(35)30-24-17-16-22-12-8-9-13-23(22)19-24/h2,4-5,8-13,16-17,19,26H,3,6-7,14-15,18H2,1H3,(H,30,35)(H,31,36)/t26-/m0/s1.

What are the key properties of 4-methyl-N-[(2S)-1-(naphthalen-2-ylamino)-1,8-dioxo-9-phenylnonan-2-yl]thiadiazole-5-carboxamide?

4-methyl-N-[(2S)-1-(naphthalen-2-ylamino)-1,8-dioxo-9-phenylnonan-2-yl]thiadiazole-5-carboxamide has a molecular weight of 514.65 g/mol, XLogP of 5.50, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[(2S)-1-(naphthalen-2-ylamino)-1,8-dioxo-9-phenylnonan-2-yl]thiadiazole-5-carboxamide is sourced from PubChem (CID 69319752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).