2-[4-[2-[(3-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide

C19H20ClFN4O2S — CID 24669470

IUPAC2-[4-[2-[(3-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CN1CCN(C(=O)CSc2ncccc2Cl)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C19H20ClFN4O2S/c20-16-2-1-7-22-19(16)28-13-18(27)25-10-8-24(9-11-25)12-17(26)23-15-5-3-14(21)4-6-15/h1-7H,8-13H2,(H,23,26)
InChIKeyDVRQHSVAEAYONR-UHFFFAOYSA-N
MW422.91 g/mol
LogP2.75
Rot. Bonds6

About 2-[4-[2-[(3-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide

2-[4-[2-[(3-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 24669470) has the molecular formula C19H20ClFN4O2S and a molecular weight of 422.91 g/mol. Its IUPAC name is 2-[4-[2-[(3-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-[(3-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
PubChem CID24669470
Molecular FormulaC19H20ClFN4O2S
Molecular Weight422.91 g/mol
Exact Mass422.10
IUPAC Name2-[4-[2-[(3-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CN1CCN(C(=O)CSc2ncccc2Cl)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C19H20ClFN4O2S/c20-16-2-1-7-22-19(16)28-13-18(27)25-10-8-24(9-11-25)12-17(26)23-15-5-3-14(21)4-6-15/h1-7H,8-13H2,(H,23,26)
InChIKeyDVRQHSVAEAYONR-UHFFFAOYSA-N
XLogP2.75
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[2-[(3-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide (CID 24669470) is 2-[4-[2-[(3-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[2-[(3-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[2-[(3-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide is O=C(CN1CCN(C(=O)CSc2ncccc2Cl)CC1)Nc1ccc(F)cc1.
What is the InChIKey of 2-[4-[2-[(3-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is DVRQHSVAEAYONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4O2S/c20-16-2-1-7-22-19(16)28-13-18(27)25-10-8-24(9-11-25)12-17(26)23-15-5-3-14(21)4-6-15/h1-7H,8-13H2,(H,23,26).
What are the key properties of 2-[4-[2-[(3-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
2-[4-[2-[(3-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 422.91 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(3-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 24669470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).