N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]phenothiazine-10-carboxamide;2,2,2-trifluoroacetic acid

C29H28F3N5O4S — CID 53300663

About N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]phenothiazine-10-carboxamide;2,2,2-trifluoroacetic acid

N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]phenothiazine-10-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 53300663) has the molecular formula C29H28F3N5O4S and a molecular weight of 599.64 g/mol. Its IUPAC name is N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]phenothiazine-10-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]phenothiazine-10-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 53300663
• Molecular Formula: C29H28F3N5O4S
• Molecular Weight: 599.64 g/mol
• Exact Mass: 599.18
• IUPAC Name: N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]phenothiazine-10-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1c2ccccc2Sc2ccccc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H27N5O2S.C2HF3O2/c33-26(32-22-9-3-5-11-24(22)35-25-12-6-4-10-23(25)32)28-15-18-30-16-13-19(14-17-30)31-21-8-2-1-7-20(21)29-27(31)34;3-2(4,5)1(6)7/h1-12,19H,13-18H2,(H,28,33)(H,29,34);(H,6,7)
• InChIKey: RHVZPYXFYZRGDZ-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 110.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.64
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]phenothiazine-10-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]phenothiazine-10-carboxamide;2,2,2-trifluoroacetic acid (CID 53300663) is N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]phenothiazine-10-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]phenothiazine-10-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]phenothiazine-10-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1c2ccccc2Sc2ccccc21.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]phenothiazine-10-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is RHVZPYXFYZRGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2S.C2HF3O2/c33-26(32-22-9-3-5-11-24(22)35-25-12-6-4-10-23(25)32)28-15-18-30-16-13-19(14-17-30)31-21-8-2-1-7-20(21)29-27(31)34;3-2(4,5)1(6)7/h1-12,19H,13-18H2,(H,28,33)(H,29,34);(H,6,7).

What are the key properties of N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]phenothiazine-10-carboxamide;2,2,2-trifluoroacetic acid?

N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]phenothiazine-10-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 599.64 g/mol, XLogP of 5.61, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]phenothiazine-10-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53300663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).