6-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde

C24H25N5O4S2 — CID 174612072

About 6-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde

6-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde (PubChem CID 174612072) has the molecular formula C24H25N5O4S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is 6-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde.

Molecular Properties

• Compound Name: 6-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
• PubChem CID: 174612072
• Molecular Formula: C24H25N5O4S2
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.13
• IUPAC Name: 6-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
• SMILES: CS(=O)(=O)Cc1nc(-c2cc3c(c(Nc4ccc(N5CCOCC5)cc4)n2)C(C=O)NC=C3)cs1
• InChI: InChI=1S/C24H25N5O4S2/c1-35(31,32)15-22-27-21(14-34-22)19-12-16-6-7-25-20(13-30)23(16)24(28-19)26-17-2-4-18(5-3-17)29-8-10-33-11-9-29/h2-7,12-14,20,25H,8-11,15H2,1H3,(H,26,28)
• InChIKey: ORWVZVPLDSEGCF-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?

The IUPAC name of 6-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde (CID 174612072) is 6-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde.

What is the SMILES notation for 6-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?

The canonical SMILES for 6-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde is CS(=O)(=O)Cc1nc(-c2cc3c(c(Nc4ccc(N5CCOCC5)cc4)n2)C(C=O)NC=C3)cs1.

What is the InChIKey of 6-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?

The InChIKey is ORWVZVPLDSEGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S2/c1-35(31,32)15-22-27-21(14-34-22)19-12-16-6-7-25-20(13-30)23(16)24(28-19)26-17-2-4-18(5-3-17)29-8-10-33-11-9-29/h2-7,12-14,20,25H,8-11,15H2,1H3,(H,26,28).

What are the key properties of 6-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?

6-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde has a molecular weight of 511.63 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde is sourced from PubChem (CID 174612072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).