N-[[2-[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]phenyl]-methyl-oxo-λ6-sulfanylidene]-1-ethylpiperidine-4-carboxamide

C34H33Cl2N5O4S — CID 25266345

About N-[[2-[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]phenyl]-methyl-oxo-λ6-sulfanylidene]-1-ethylpiperidine-4-carboxamide

N-[[2-[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]phenyl]-methyl-oxo-λ6-sulfanylidene]-1-ethylpiperidine-4-carboxamide (PubChem CID 25266345) has the molecular formula C34H33Cl2N5O4S and a molecular weight of 678.64 g/mol. Its IUPAC name is N-[[2-[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]phenyl]-methyl-oxo-λ6-sulfanylidene]-1-ethylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[2-[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]phenyl]-methyl-oxo-λ6-sulfanylidene]-1-ethylpiperidine-4-carboxamide
• PubChem CID: 25266345
• Molecular Formula: C34H33Cl2N5O4S
• Molecular Weight: 678.64 g/mol
• Exact Mass: 677.16
• IUPAC Name: N-[[2-[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]phenyl]-methyl-oxo-λ6-sulfanylidene]-1-ethylpiperidine-4-carboxamide
• SMILES: CCN1CCC(C(=O)N=S(C)(=O)c2ccccc2-c2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
• InChI: InChI=1S/C34H33Cl2N5O4S/c1-3-41-18-16-24(17-19-41)33(43)40-46(2,45)30-7-5-4-6-27(30)22-8-10-23(11-9-22)32(42)38-29-14-12-25(35)20-28(29)34(44)39-31-15-13-26(36)21-37-31/h4-15,20-21,24H,3,16-19H2,1-2H3,(H,38,42)(H,37,39,44)
• InChIKey: ZXMVHINUNXVIJB-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 120.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.64
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]phenyl]-methyl-oxo-λ6-sulfanylidene]-1-ethylpiperidine-4-carboxamide?

The IUPAC name of N-[[2-[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]phenyl]-methyl-oxo-λ6-sulfanylidene]-1-ethylpiperidine-4-carboxamide (CID 25266345) is N-[[2-[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]phenyl]-methyl-oxo-λ6-sulfanylidene]-1-ethylpiperidine-4-carboxamide.

What is the SMILES notation for N-[[2-[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]phenyl]-methyl-oxo-λ6-sulfanylidene]-1-ethylpiperidine-4-carboxamide?

The canonical SMILES for N-[[2-[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]phenyl]-methyl-oxo-λ6-sulfanylidene]-1-ethylpiperidine-4-carboxamide is CCN1CCC(C(=O)N=S(C)(=O)c2ccccc2-c2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1.

What is the InChIKey of N-[[2-[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]phenyl]-methyl-oxo-λ6-sulfanylidene]-1-ethylpiperidine-4-carboxamide?

The InChIKey is ZXMVHINUNXVIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33Cl2N5O4S/c1-3-41-18-16-24(17-19-41)33(43)40-46(2,45)30-7-5-4-6-27(30)22-8-10-23(11-9-22)32(42)38-29-14-12-25(35)20-28(29)34(44)39-31-15-13-26(36)21-37-31/h4-15,20-21,24H,3,16-19H2,1-2H3,(H,38,42)(H,37,39,44).

What are the key properties of N-[[2-[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]phenyl]-methyl-oxo-λ6-sulfanylidene]-1-ethylpiperidine-4-carboxamide?

N-[[2-[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]phenyl]-methyl-oxo-λ6-sulfanylidene]-1-ethylpiperidine-4-carboxamide has a molecular weight of 678.64 g/mol, XLogP of 7.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]phenyl]-methyl-oxo-λ6-sulfanylidene]-1-ethylpiperidine-4-carboxamide is sourced from PubChem (CID 25266345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).