2-[[1-(3-methylphenyl)sulfanylazetidine-3-carbonyl]amino]acetic acid;N-methyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide

C27H37N5O4S — CID 162436095

About 2-[[1-(3-methylphenyl)sulfanylazetidine-3-carbonyl]amino]acetic acid;N-methyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide

2-[[1-(3-methylphenyl)sulfanylazetidine-3-carbonyl]amino]acetic acid;N-methyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide (PubChem CID 162436095) has the molecular formula C27H37N5O4S and a molecular weight of 527.69 g/mol. Its IUPAC name is 2-[[1-(3-methylphenyl)sulfanylazetidine-3-carbonyl]amino]acetic acid;N-methyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide.

Molecular Properties

• Compound Name: 2-[[1-(3-methylphenyl)sulfanylazetidine-3-carbonyl]amino]acetic acid;N-methyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide
• PubChem CID: 162436095
• Molecular Formula: C27H37N5O4S
• Molecular Weight: 527.69 g/mol
• Exact Mass: 527.26
• IUPAC Name: 2-[[1-(3-methylphenyl)sulfanylazetidine-3-carbonyl]amino]acetic acid;N-methyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide
• SMILES: CNC(=O)CCCCc1ccc2c(n1)NCCC2.Cc1cccc(SN2CC(C(=O)NCC(=O)O)C2)c1
• InChI: InChI=1S/C14H21N3O.C13H16N2O3S/c1-15-13(18)7-3-2-6-12-9-8-11-5-4-10-16-14(11)17-12;1-9-3-2-4-11(5-9)19-15-7-10(8-15)13(18)14-6-12(16)17/h8-9H,2-7,10H2,1H3,(H,15,18)(H,16,17);2-5,10H,6-8H2,1H3,(H,14,18)(H,16,17)
• InChIKey: IJHKWDLPHAFCRW-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 123.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.69
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-methylphenyl)sulfanylazetidine-3-carbonyl]amino]acetic acid;N-methyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide?

The IUPAC name of 2-[[1-(3-methylphenyl)sulfanylazetidine-3-carbonyl]amino]acetic acid;N-methyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide (CID 162436095) is 2-[[1-(3-methylphenyl)sulfanylazetidine-3-carbonyl]amino]acetic acid;N-methyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide.

What is the SMILES notation for 2-[[1-(3-methylphenyl)sulfanylazetidine-3-carbonyl]amino]acetic acid;N-methyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide?

The canonical SMILES for 2-[[1-(3-methylphenyl)sulfanylazetidine-3-carbonyl]amino]acetic acid;N-methyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide is CNC(=O)CCCCc1ccc2c(n1)NCCC2.Cc1cccc(SN2CC(C(=O)NCC(=O)O)C2)c1.

What is the InChIKey of 2-[[1-(3-methylphenyl)sulfanylazetidine-3-carbonyl]amino]acetic acid;N-methyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide?

The InChIKey is IJHKWDLPHAFCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O.C13H16N2O3S/c1-15-13(18)7-3-2-6-12-9-8-11-5-4-10-16-14(11)17-12;1-9-3-2-4-11(5-9)19-15-7-10(8-15)13(18)14-6-12(16)17/h8-9H,2-7,10H2,1H3,(H,15,18)(H,16,17);2-5,10H,6-8H2,1H3,(H,14,18)(H,16,17).

What are the key properties of 2-[[1-(3-methylphenyl)sulfanylazetidine-3-carbonyl]amino]acetic acid;N-methyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide?

2-[[1-(3-methylphenyl)sulfanylazetidine-3-carbonyl]amino]acetic acid;N-methyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide has a molecular weight of 527.69 g/mol, XLogP of 3.03, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(3-methylphenyl)sulfanylazetidine-3-carbonyl]amino]acetic acid;N-methyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide is sourced from PubChem (CID 162436095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).