N-[1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-[2-(3-hydroxyphenyl)-1,4-thiazin-4-yl]butanamide

C30H34N4O3S — CID 57171198

About N-[1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-[2-(3-hydroxyphenyl)-1,4-thiazin-4-yl]butanamide

N-[1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-[2-(3-hydroxyphenyl)-1,4-thiazin-4-yl]butanamide (PubChem CID 57171198) has the molecular formula C30H34N4O3S and a molecular weight of 530.69 g/mol. Its IUPAC name is N-[1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-[2-(3-hydroxyphenyl)-1,4-thiazin-4-yl]butanamide.

Molecular Properties

• Compound Name: N-[1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-[2-(3-hydroxyphenyl)-1,4-thiazin-4-yl]butanamide
• PubChem CID: 57171198
• Molecular Formula: C30H34N4O3S
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.24
• IUPAC Name: N-[1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-[2-(3-hydroxyphenyl)-1,4-thiazin-4-yl]butanamide
• SMILES: NCCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)CCCN1C=CSC(c2cccc(O)c2)=C1
• InChI: InChI=1S/C30H34N4O3S/c31-13-5-14-32-30(37)27(19-22-11-12-23-6-1-2-7-24(23)18-22)33-29(36)10-4-15-34-16-17-38-28(21-34)25-8-3-9-26(35)20-25/h1-3,6-9,11-12,16-18,20-21,27,35H,4-5,10,13-15,19,31H2,(H,32,37)(H,33,36)
• InChIKey: LBWSLTVHGZQKBS-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 107.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	4
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 N-[1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-[2-(3-hydroxyphenyl)-1,4-thiazin-4-yl]butanamide?

The IUPAC name of N-[1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-[2-(3-hydroxyphenyl)-1,4-thiazin-4-yl]butanamide (CID 57171198) is N-[1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-[2-(3-hydroxyphenyl)-1,4-thiazin-4-yl]butanamide.

What is the SMILES notation for N-[1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-[2-(3-hydroxyphenyl)-1,4-thiazin-4-yl]butanamide?

The canonical SMILES for N-[1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-[2-(3-hydroxyphenyl)-1,4-thiazin-4-yl]butanamide is NCCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)CCCN1C=CSC(c2cccc(O)c2)=C1.

What is the InChIKey of N-[1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-[2-(3-hydroxyphenyl)-1,4-thiazin-4-yl]butanamide?

The InChIKey is LBWSLTVHGZQKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3S/c31-13-5-14-32-30(37)27(19-22-11-12-23-6-1-2-7-24(23)18-22)33-29(36)10-4-15-34-16-17-38-28(21-34)25-8-3-9-26(35)20-25/h1-3,6-9,11-12,16-18,20-21,27,35H,4-5,10,13-15,19,31H2,(H,32,37)(H,33,36).

What are the key properties of N-[1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-[2-(3-hydroxyphenyl)-1,4-thiazin-4-yl]butanamide?

N-[1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-[2-(3-hydroxyphenyl)-1,4-thiazin-4-yl]butanamide has a molecular weight of 530.69 g/mol, XLogP of 4.34, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-[2-(3-hydroxyphenyl)-1,4-thiazin-4-yl]butanamide is sourced from PubChem (CID 57171198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).