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

C20H22N6O4S — CID 23494330

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

ethyl 1-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate (PubChem CID 23494330) has the molecular formula C20H22N6O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is ethyl 1-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
• PubChem CID: 23494330
• Molecular Formula: C20H22N6O4S
• Molecular Weight: 442.50 g/mol
• Exact Mass: 442.14
• IUPAC Name: ethyl 1-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(c2ncnc(Nc3nc4c(C)cccc4s3)c2[N+](=O)[O-])C1
• InChI: InChI=1S/C20H22N6O4S/c1-3-30-19(27)13-7-5-9-25(10-13)18-16(26(28)29)17(21-11-22-18)24-20-23-15-12(2)6-4-8-14(15)31-20/h4,6,8,11,13H,3,5,7,9-10H2,1-2H3,(H,21,22,23,24)
• InChIKey: BQDZJXXWPPOEPW-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 123.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.50
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate (CID 23494330) is ethyl 1-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate.

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

The canonical SMILES for ethyl 1-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2ncnc(Nc3nc4c(C)cccc4s3)c2[N+](=O)[O-])C1.

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

The InChIKey is BQDZJXXWPPOEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4S/c1-3-30-19(27)13-7-5-9-25(10-13)18-16(26(28)29)17(21-11-22-18)24-20-23-15-12(2)6-4-8-14(15)31-20/h4,6,8,11,13H,3,5,7,9-10H2,1-2H3,(H,21,22,23,24).

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

ethyl 1-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate has a molecular weight of 442.50 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 23494330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).