ethyl 1-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate

C20H22N6O5S — CID 23494339

About ethyl 1-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate

ethyl 1-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate (PubChem CID 23494339) has the molecular formula C20H22N6O5S and a molecular weight of 458.50 g/mol. Its IUPAC name is ethyl 1-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
• PubChem CID: 23494339
• Molecular Formula: C20H22N6O5S
• Molecular Weight: 458.50 g/mol
• Exact Mass: 458.14
• IUPAC Name: ethyl 1-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(c2ncnc(Nc3nc4ccc(OC)cc4s3)c2[N+](=O)[O-])C1
• InChI: InChI=1S/C20H22N6O5S/c1-3-31-19(27)12-5-4-8-25(10-12)18-16(26(28)29)17(21-11-22-18)24-20-23-14-7-6-13(30-2)9-15(14)32-20/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H,21,22,23,24)
• InChIKey: HNFAANMRDIJPFQ-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 132.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.50
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate (CID 23494339) is ethyl 1-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2ncnc(Nc3nc4ccc(OC)cc4s3)c2[N+](=O)[O-])C1.

What is the InChIKey of ethyl 1-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate?

The InChIKey is HNFAANMRDIJPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O5S/c1-3-31-19(27)12-5-4-8-25(10-12)18-16(26(28)29)17(21-11-22-18)24-20-23-14-7-6-13(30-2)9-15(14)32-20/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H,21,22,23,24).

What are the key properties of ethyl 1-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate?

ethyl 1-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate has a molecular weight of 458.50 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 23494339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).