4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-phenylsulfanylbutan-2-amine

C20H34N4S — CID 130244453

IUPAC4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-phenylsulfanylbutan-2-amine
SMILESCN1CCC(N2CCN(CCC(N)CSc3ccccc3)CC2)CC1
InChIInChI=1S/C20H34N4S/c1-22-10-8-19(9-11-22)24-15-13-23(14-16-24)12-7-18(21)17-25-20-5-3-2-4-6-20/h2-6,18-19H,7-17,21H2,1H3
InChIKeyBDBZOGCMVFINJL-UHFFFAOYSA-N
MW362.59 g/mol
LogP2.21
Rot. Bonds7

About 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-phenylsulfanylbutan-2-amine

4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-phenylsulfanylbutan-2-amine (PubChem CID 130244453) has the molecular formula C20H34N4S and a molecular weight of 362.59 g/mol. Its IUPAC name is 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-phenylsulfanylbutan-2-amine.

Molecular Properties

Compound Name4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-phenylsulfanylbutan-2-amine
PubChem CID130244453
Molecular FormulaC20H34N4S
Molecular Weight362.59 g/mol
Exact Mass362.25
IUPAC Name4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-phenylsulfanylbutan-2-amine
SMILESCN1CCC(N2CCN(CCC(N)CSc3ccccc3)CC2)CC1
InChIInChI=1S/C20H34N4S/c1-22-10-8-19(9-11-22)24-15-13-23(14-16-24)12-7-18(21)17-25-20-5-3-2-4-6-20/h2-6,18-19H,7-17,21H2,1H3
InChIKeyBDBZOGCMVFINJL-UHFFFAOYSA-N
XLogP2.21
TPSA35.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.59
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-amine
CID 71503885
(2R)-4-[(2S)-2,5-dimethylpyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine
CID 67251233
1-[(3R)-3-amino-4-phenylsulfanylbutyl]-N-methylsulfonylpiperidine-4-carboxamide
CID 67069523
(2R,3R)-2,3-dihydroxybutanedioic acid;4-morpholin-4-yl-1-phenylsulfanylbutan-2-amine
CID 175839759
(2R)-1-(4-methylphenyl)sulfanyl-4-morpholin-4-ylbutan-2-amine
CID 67069266
butyl N-[(2R)-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate
CID 130244110
2-methyl-4-[1-(2-phenylsulfanylethyl)piperidin-4-yl]morpholine
CID 56792229
N-methylmethanamine;4-phenylsulfanylbutane-1,3-diamine
CID 66723752
1-phenylsulfanylbutan-2-amine
CID 24973194
2-benzhydrylimino-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanol
CID 91073273
1-[1-(2-phenylsulfanylethyl)pyrrolidin-3-yl]piperidin-4-amine
CID 80553364
(2R)-4-[4-(3-methylbutyl)piperazin-1-yl]-1-phenylsulfanyl-N-propan-2-ylbutan-2-amine
CID 155613541

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-phenylsulfanylbutan-2-amine?
The IUPAC name of 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-phenylsulfanylbutan-2-amine (CID 130244453) is 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-phenylsulfanylbutan-2-amine.
What is the SMILES notation for 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-phenylsulfanylbutan-2-amine?
The canonical SMILES for 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-phenylsulfanylbutan-2-amine is CN1CCC(N2CCN(CCC(N)CSc3ccccc3)CC2)CC1.
What is the InChIKey of 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-phenylsulfanylbutan-2-amine?
The InChIKey is BDBZOGCMVFINJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4S/c1-22-10-8-19(9-11-22)24-15-13-23(14-16-24)12-7-18(21)17-25-20-5-3-2-4-6-20/h2-6,18-19H,7-17,21H2,1H3.
What are the key properties of 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-phenylsulfanylbutan-2-amine?
4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-phenylsulfanylbutan-2-amine has a molecular weight of 362.59 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-phenylsulfanylbutan-2-amine is sourced from PubChem (CID 130244453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).