1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanylethanone

C20H21FN4OS — CID 50838853

IUPAC1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanylethanone
SMILESCn1ccc2c(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)nccc21
InChIInChI=1S/C20H21FN4OS/c1-23-9-7-17-18(23)6-8-22-20(17)27-14-19(26)25-12-10-24(11-13-25)16-4-2-15(21)3-5-16/h2-9H,10-14H2,1H3
InChIKeyVGNKJWPSHSLFKX-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.15
Rot. Bonds4

About 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanylethanone

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanylethanone (PubChem CID 50838853) has the molecular formula C20H21FN4OS and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanylethanone
PubChem CID50838853
Molecular FormulaC20H21FN4OS
Molecular Weight384.48 g/mol
Exact Mass384.14
IUPAC Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanylethanone
SMILESCn1ccc2c(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)nccc21
InChIInChI=1S/C20H21FN4OS/c1-23-9-7-17-18(23)6-8-22-20(17)27-14-19(26)25-12-10-24(11-13-25)16-4-2-15(21)3-5-16/h2-9H,10-14H2,1H3
InChIKeyVGNKJWPSHSLFKX-UHFFFAOYSA-N
XLogP3.15
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 50838812
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-quinazolin-4-ylsulfanylethanone
CID 17423624
2-[4-[(4-fluorophenyl)methylsulfanyl]pyrrolo[3,2-c]pyridin-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 50840287
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 1121259
2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 18561781
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
2-isoquinolin-1-ylsulfanyl-1-(4-methylpiperazin-1-yl)ethanone
CID 4279123
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone
CID 112783331
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]ethanone
CID 52999540
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 51190704
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)ethanone
CID 20908779
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3-(2-methylphenoxy)pyrazin-2-yl]sulfanylethanone
CID 53130137

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanylethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanylethanone (CID 50838853) is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanylethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanylethanone is Cn1ccc2c(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)nccc21.
What is the InChIKey of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanylethanone?
The InChIKey is VGNKJWPSHSLFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4OS/c1-23-9-7-17-18(23)6-8-22-20(17)27-14-19(26)25-12-10-24(11-13-25)16-4-2-15(21)3-5-16/h2-9H,10-14H2,1H3.
What are the key properties of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanylethanone?
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanylethanone has a molecular weight of 384.48 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanylethanone is sourced from PubChem (CID 50838853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).