3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl N-(2,6-difluoro-4-nitrophenyl)carbamate

C22H22F2N4O4S — CID 90332941

About 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl N-(2,6-difluoro-4-nitrophenyl)carbamate

3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl N-(2,6-difluoro-4-nitrophenyl)carbamate (PubChem CID 90332941) has the molecular formula C22H22F2N4O4S and a molecular weight of 476.51 g/mol. Its IUPAC name is 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl N-(2,6-difluoro-4-nitrophenyl)carbamate.

Molecular Properties

• Compound Name: 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl N-(2,6-difluoro-4-nitrophenyl)carbamate
• PubChem CID: 90332941
• Molecular Formula: C22H22F2N4O4S
• Molecular Weight: 476.51 g/mol
• Exact Mass: 476.13
• IUPAC Name: 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl N-(2,6-difluoro-4-nitrophenyl)carbamate
• SMILES: O=C(Nc1c(F)cc([N+](=O)[O-])cc1F)OCCCN1CCC(c2nc3ccccc3s2)CC1
• InChI: InChI=1S/C22H22F2N4O4S/c23-16-12-15(28(30)31)13-17(24)20(16)26-22(29)32-11-3-8-27-9-6-14(7-10-27)21-25-18-4-1-2-5-19(18)33-21/h1-2,4-5,12-14H,3,6-11H2,(H,26,29)
• InChIKey: KNWQDOXVZLHTHZ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 97.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.51
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl N-(2,6-difluoro-4-nitrophenyl)carbamate?

The IUPAC name of 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl N-(2,6-difluoro-4-nitrophenyl)carbamate (CID 90332941) is 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl N-(2,6-difluoro-4-nitrophenyl)carbamate.

What is the SMILES notation for 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl N-(2,6-difluoro-4-nitrophenyl)carbamate?

The canonical SMILES for 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl N-(2,6-difluoro-4-nitrophenyl)carbamate is O=C(Nc1c(F)cc([N+](=O)[O-])cc1F)OCCCN1CCC(c2nc3ccccc3s2)CC1.

What is the InChIKey of 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl N-(2,6-difluoro-4-nitrophenyl)carbamate?

The InChIKey is KNWQDOXVZLHTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O4S/c23-16-12-15(28(30)31)13-17(24)20(16)26-22(29)32-11-3-8-27-9-6-14(7-10-27)21-25-18-4-1-2-5-19(18)33-21/h1-2,4-5,12-14H,3,6-11H2,(H,26,29).

What are the key properties of 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl N-(2,6-difluoro-4-nitrophenyl)carbamate?

3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl N-(2,6-difluoro-4-nitrophenyl)carbamate has a molecular weight of 476.51 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl N-(2,6-difluoro-4-nitrophenyl)carbamate is sourced from PubChem (CID 90332941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).