2-[4-[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide

C19H20ClFN4O2S — CID 112815731

IUPAC2-[4-[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CN1CCN(C(=O)CSc2ccc(Cl)cn2)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C19H20ClFN4O2S/c20-14-1-6-18(22-11-14)28-13-19(27)25-9-7-24(8-10-25)12-17(26)23-16-4-2-15(21)3-5-16/h1-6,11H,7-10,12-13H2,(H,23,26)
InChIKeyNCCQVELDEFLOLS-UHFFFAOYSA-N
MW422.91 g/mol
LogP2.75
Rot. Bonds6

About 2-[4-[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide

2-[4-[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 112815731) has the molecular formula C19H20ClFN4O2S and a molecular weight of 422.91 g/mol. Its IUPAC name is 2-[4-[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
PubChem CID112815731
Molecular FormulaC19H20ClFN4O2S
Molecular Weight422.91 g/mol
Exact Mass422.10
IUPAC Name2-[4-[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CN1CCN(C(=O)CSc2ccc(Cl)cn2)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C19H20ClFN4O2S/c20-14-1-6-18(22-11-14)28-13-19(27)25-9-7-24(8-10-25)12-17(26)23-16-4-2-15(21)3-5-16/h1-6,11H,7-10,12-13H2,(H,23,26)
InChIKeyNCCQVELDEFLOLS-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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Related Compounds

N-(2-fluorophenyl)-2-pyridin-2-ylsulfanylacetamide
CID 2055031
1-(4-Chlorophenyl)-4-[(2-pyridinylthio)acetyl]piperazine
CID 977376
N-(3-Chlorophenyl)-2-{2-oxo-1H,2H,3H-pyrido[2,3-B][1,4]thiazin-1-YL}acetamide
CID 20889981
3-(4-chlorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 1085916
N-(4-chloro-2-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341260
4-(2-Pyridin-2-ylsulfanylacetyl)-1,3-dihydroquinoxalin-2-one
CID 8813148
N-(2-fluorophenyl)-2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)acetamide
CID 20889991
N-(2-chloro(3-pyridyl))-2-[4-(4-fluorophenyl)piperazinyl]acetamide
CID 711119
N-(3-chlorophenyl)-2-((2-oxo-1-(pyridin-2-ylmethyl)-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)acetamide
CID 16032886
N-(3,4-difluorophenyl)-1-[(2-pyridinylthio)acetyl]-3-piperidinamine
CID 24794316
3-(4-chlorophenylthio)-N-(3-pyridyl)propanamide
CID 883013
1-(4-Phenylpiperazin-1-yl)-2-(pyridin-2-ylsulfanyl)ethanone
CID 891632

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide (CID 112815731) is 2-[4-[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide is O=C(CN1CCN(C(=O)CSc2ccc(Cl)cn2)CC1)Nc1ccc(F)cc1.
What is the InChIKey of 2-[4-[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is NCCQVELDEFLOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4O2S/c20-14-1-6-18(22-11-14)28-13-19(27)25-9-7-24(8-10-25)12-17(26)23-16-4-2-15(21)3-5-16/h1-6,11H,7-10,12-13H2,(H,23,26).
What are the key properties of 2-[4-[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
2-[4-[2-[(5-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-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 112815731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).