2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone

C20H22N4OS — CID 50838812

IUPAC2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCn1ccc2c(SCC(=O)N3CCN(c4ccccc4)CC3)nccc21
InChIInChI=1S/C20H22N4OS/c1-22-10-8-17-18(22)7-9-21-20(17)26-15-19(25)24-13-11-23(12-14-24)16-5-3-2-4-6-16/h2-10H,11-15H2,1H3
InChIKeyHGHHQTGFFGHZAN-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.01
Rot. Bonds4

About 2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone

2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 50838812) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID50838812
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCn1ccc2c(SCC(=O)N3CCN(c4ccccc4)CC3)nccc21
InChIInChI=1S/C20H22N4OS/c1-22-10-8-17-18(22)7-9-21-20(17)26-15-19(25)24-13-11-23(12-14-24)16-5-3-2-4-6-16/h2-10H,11-15H2,1H3
InChIKeyHGHHQTGFFGHZAN-UHFFFAOYSA-N
XLogP3.01
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanylethanone
CID 50838853
1-(4-phenylpiperazin-1-yl)-2-(3-phenylsulfanylpyrazin-2-yl)sulfanylethanone
CID 46392419
2-isoquinolin-1-ylsulfanyl-1-(4-methylpiperazin-1-yl)ethanone
CID 4279123
2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 6458768
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(3-phenylsulfanylpyrazin-2-yl)sulfanylethanone
CID 50836121
2-(1-benzylimidazol-2-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 9267787
2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 18569104
1-(4-phenylpiperazin-1-yl)-2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone
CID 43018705
1-(4-phenylpiperazin-1-yl)-2-(1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl)sulfanylethanone
CID 30860816
2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 18561781
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3-(2-methylphenoxy)pyrazin-2-yl]sulfanylethanone
CID 53130137
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 40684880

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone (CID 50838812) is 2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone is Cn1ccc2c(SCC(=O)N3CCN(c4ccccc4)CC3)nccc21.
What is the InChIKey of 2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is HGHHQTGFFGHZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-22-10-8-17-18(22)7-9-21-20(17)26-15-19(25)24-13-11-23(12-14-24)16-5-3-2-4-6-16/h2-10H,11-15H2,1H3.
What are the key properties of 2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 366.49 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 50838812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).