ethane;1-(1-methylpiperidin-4-yl)-4-(3-pyrrolidin-2-ylpropylsulfanyl)piperazine

C23H52N4S — CID 143985779

IUPACethane;1-(1-methylpiperidin-4-yl)-4-(3-pyrrolidin-2-ylpropylsulfanyl)piperazine
SMILESCC.CC.CC.CN1CCC(N2CCN(SCCCC3CCCN3)CC2)CC1
InChIInChI=1S/C17H34N4S.3C2H6/c1-19-9-6-17(7-10-19)20-11-13-21(14-12-20)22-15-3-5-16-4-2-8-18-16;3*1-2/h16-18H,2-15H2,1H3;3*1-2H3
InChIKeyNQRSRTUKOJEPKS-UHFFFAOYSA-N
MW416.76 g/mol
LogP4.96
Rot. Bonds6

About ethane;1-(1-methylpiperidin-4-yl)-4-(3-pyrrolidin-2-ylpropylsulfanyl)piperazine

ethane;1-(1-methylpiperidin-4-yl)-4-(3-pyrrolidin-2-ylpropylsulfanyl)piperazine (PubChem CID 143985779) has the molecular formula C23H52N4S and a molecular weight of 416.76 g/mol. Its IUPAC name is ethane;1-(1-methylpiperidin-4-yl)-4-(3-pyrrolidin-2-ylpropylsulfanyl)piperazine.

Molecular Properties

Compound Nameethane;1-(1-methylpiperidin-4-yl)-4-(3-pyrrolidin-2-ylpropylsulfanyl)piperazine
PubChem CID143985779
Molecular FormulaC23H52N4S
Molecular Weight416.76 g/mol
Exact Mass416.39
IUPAC Nameethane;1-(1-methylpiperidin-4-yl)-4-(3-pyrrolidin-2-ylpropylsulfanyl)piperazine
SMILESCC.CC.CC.CN1CCC(N2CCN(SCCCC3CCCN3)CC2)CC1
InChIInChI=1S/C17H34N4S.3C2H6/c1-19-9-6-17(7-10-19)20-11-13-21(14-12-20)22-15-3-5-16-4-2-8-18-16;3*1-2/h16-18H,2-15H2,1H3;3*1-2H3
InChIKeyNQRSRTUKOJEPKS-UHFFFAOYSA-N
XLogP4.96
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.76
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1-methylpiperidin-4-yl)-4-[3-[(2S)-pyrrolidin-2-yl]propylsulfonyl]piperazine
CID 59367722
1-(1-methylpiperidin-4-yl)-4-[3-[(2S)-pyrrolidin-2-yl]propylsulfonyl]piperazine;trihydrochloride
CID 66754977
1-(1-Methylpiperidin-4-yl)-4-(3-pyrrolidin-2-ylpropylsulfonyl)piperazine;trihydrochloride
CID 66754978
1-(1-Methylpiperidin-4-yl)-4-(3-pyrrolidin-2-ylpropylsulfonyl)piperazine
CID 66754979
(S)-1-(1-Methylpiperidin-4-yl)-4-(3-(pyrrolidin-2-yl)propylsulfonyl)piperazine hydrochloride
CID 66755244
1-(1-Methylpiperidin-4-yl)-4-(3-pyrrolidin-2-ylpropylsulfonyl)piperazine;hydrochloride
CID 66755245
1-methyl-N-propan-2-ylpiperidin-3-amine;1-methyl-N-propan-2-ylpiperidin-4-amine;1-methyl-N-propan-2-ylpyrrolidin-3-amine
CID 157606144
methane;1-methyl-N-propan-2-ylpiperidin-3-amine;1-methyl-N-propan-2-ylpiperidin-4-amine;1-methyl-N-propan-2-ylpyrrolidin-3-amine
CID 160148351
methane;1-methyl-N-propan-2-ylpiperidin-3-amine;1-methyl-N-propan-2-ylpiperidin-4-amine;1-methyl-N-propan-2-ylpyrrolidin-3-amine
CID 161122135
ethane;N-methylpyrrolidin-3-amine;N-methylsulfanyl-1-propan-2-ylpiperidin-3-amine
CID 171069070
8-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 43131728
1-Propan-2-yl-4-(2-pyrrolidin-2-ylpiperidin-1-yl)piperidine
CID 63256484

Frequently Asked Questions

What is the IUPAC name of ethane;1-(1-methylpiperidin-4-yl)-4-(3-pyrrolidin-2-ylpropylsulfanyl)piperazine?
The IUPAC name of ethane;1-(1-methylpiperidin-4-yl)-4-(3-pyrrolidin-2-ylpropylsulfanyl)piperazine (CID 143985779) is ethane;1-(1-methylpiperidin-4-yl)-4-(3-pyrrolidin-2-ylpropylsulfanyl)piperazine.
What is the SMILES notation for ethane;1-(1-methylpiperidin-4-yl)-4-(3-pyrrolidin-2-ylpropylsulfanyl)piperazine?
The canonical SMILES for ethane;1-(1-methylpiperidin-4-yl)-4-(3-pyrrolidin-2-ylpropylsulfanyl)piperazine is CC.CC.CC.CN1CCC(N2CCN(SCCCC3CCCN3)CC2)CC1.
What is the InChIKey of ethane;1-(1-methylpiperidin-4-yl)-4-(3-pyrrolidin-2-ylpropylsulfanyl)piperazine?
The InChIKey is NQRSRTUKOJEPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4S.3C2H6/c1-19-9-6-17(7-10-19)20-11-13-21(14-12-20)22-15-3-5-16-4-2-8-18-16;3*1-2/h16-18H,2-15H2,1H3;3*1-2H3.
What are the key properties of ethane;1-(1-methylpiperidin-4-yl)-4-(3-pyrrolidin-2-ylpropylsulfanyl)piperazine?
ethane;1-(1-methylpiperidin-4-yl)-4-(3-pyrrolidin-2-ylpropylsulfanyl)piperazine has a molecular weight of 416.76 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(1-methylpiperidin-4-yl)-4-(3-pyrrolidin-2-ylpropylsulfanyl)piperazine is sourced from PubChem (CID 143985779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).