[6-[2-(diethylamino)ethylsulfanyl]-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone

C23H32N4O2S — CID 50820352

IUPAC[6-[2-(diethylamino)ethylsulfanyl]-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
SMILESCCN(CC)CCSc1ccc(C(=O)N2CCN(c3cccc(OC)c3)CC2)cn1
InChIInChI=1S/C23H32N4O2S/c1-4-25(5-2)15-16-30-22-10-9-19(18-24-22)23(28)27-13-11-26(12-14-27)20-7-6-8-21(17-20)29-3/h6-10,17-18H,4-5,11-16H2,1-3H3
InChIKeyDLCRAWRVFVUYNX-UHFFFAOYSA-N
MW428.60 g/mol
LogP3.49
Rot. Bonds9

About [6-[2-(diethylamino)ethylsulfanyl]-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone

[6-[2-(diethylamino)ethylsulfanyl]-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 50820352) has the molecular formula C23H32N4O2S and a molecular weight of 428.60 g/mol. Its IUPAC name is [6-[2-(diethylamino)ethylsulfanyl]-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-[2-(diethylamino)ethylsulfanyl]-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID50820352
Molecular FormulaC23H32N4O2S
Molecular Weight428.60 g/mol
Exact Mass428.22
IUPAC Name[6-[2-(diethylamino)ethylsulfanyl]-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
SMILESCCN(CC)CCSc1ccc(C(=O)N2CCN(c3cccc(OC)c3)CC2)cn1
InChIInChI=1S/C23H32N4O2S/c1-4-25(5-2)15-16-30-22-10-9-19(18-24-22)23(28)27-13-11-26(12-14-27)20-7-6-8-21(17-20)29-3/h6-10,17-18H,4-5,11-16H2,1-3H3
InChIKeyDLCRAWRVFVUYNX-UHFFFAOYSA-N
XLogP3.49
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-[2-(diethylamino)ethylsulfanyl]-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [6-[2-(diethylamino)ethylsulfanyl]-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone (CID 50820352) is [6-[2-(diethylamino)ethylsulfanyl]-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [6-[2-(diethylamino)ethylsulfanyl]-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [6-[2-(diethylamino)ethylsulfanyl]-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone is CCN(CC)CCSc1ccc(C(=O)N2CCN(c3cccc(OC)c3)CC2)cn1.
What is the InChIKey of [6-[2-(diethylamino)ethylsulfanyl]-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is DLCRAWRVFVUYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2S/c1-4-25(5-2)15-16-30-22-10-9-19(18-24-22)23(28)27-13-11-26(12-14-27)20-7-6-8-21(17-20)29-3/h6-10,17-18H,4-5,11-16H2,1-3H3.
What are the key properties of [6-[2-(diethylamino)ethylsulfanyl]-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
[6-[2-(diethylamino)ethylsulfanyl]-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 428.60 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(diethylamino)ethylsulfanyl]-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 50820352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).