1-methyl-4-[1-[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]ethyl]piperazine

C20H33N3S — CID 70740799

IUPAC1-methyl-4-[1-[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]ethyl]piperazine
SMILESCSc1cccc(CN2CCC(C(C)N3CCN(C)CC3)CC2)c1
InChIInChI=1S/C20H33N3S/c1-17(23-13-11-21(2)12-14-23)19-7-9-22(10-8-19)16-18-5-4-6-20(15-18)24-3/h4-6,15,17,19H,7-14,16H2,1-3H3
InChIKeyDPLRSPXYHGWOPA-UHFFFAOYSA-N
MW347.57 g/mol
LogP3.26
Rot. Bonds5

About 1-methyl-4-[1-[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]ethyl]piperazine

1-methyl-4-[1-[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]ethyl]piperazine (PubChem CID 70740799) has the molecular formula C20H33N3S and a molecular weight of 347.57 g/mol. Its IUPAC name is 1-methyl-4-[1-[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]ethyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[1-[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]ethyl]piperazine
PubChem CID70740799
Molecular FormulaC20H33N3S
Molecular Weight347.57 g/mol
Exact Mass347.24
IUPAC Name1-methyl-4-[1-[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]ethyl]piperazine
SMILESCSc1cccc(CN2CCC(C(C)N3CCN(C)CC3)CC2)c1
InChIInChI=1S/C20H33N3S/c1-17(23-13-11-21(2)12-14-23)19-7-9-22(10-8-19)16-18-5-4-6-20(15-18)24-3/h4-6,15,17,19H,7-14,16H2,1-3H3
InChIKeyDPLRSPXYHGWOPA-UHFFFAOYSA-N
XLogP3.26
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.57
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]ethyl]-4-methylpiperazine
CID 95144480
1-methyl-4-[1-[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]ethyl]piperazine
CID 70779398
4-[[3-[[4-[(1R)-1-pyrrolidin-1-ylethyl]piperidin-1-yl]methyl]phenyl]methyl]morpholine
CID 95894428
3-ethyl-1-[(3-methylsulfanylphenyl)methyl]azetidine
CID 164557618
4-[1-[1-[(3-propan-2-yloxyphenyl)methyl]piperidin-4-yl]ethyl]morpholine
CID 70784455
1-[(1R)-1-(1-ethylpiperidin-4-yl)ethyl]-4-methylpiperazine
CID 170281150
2-methoxy-6-[[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methyl]phenol
CID 95135561
1-[(3-methylphenyl)methyl]-4-propan-2-ylpiperidine
CID 153136361
1-[1-[[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol
CID 45191246
3-(3-fluorophenyl)-1-[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]propan-1-one
CID 96576957
4-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]piperidine
CID 106838072
4-[1-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]ethyl]morpholine
CID 70705816

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]ethyl]piperazine?
The IUPAC name of 1-methyl-4-[1-[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]ethyl]piperazine (CID 70740799) is 1-methyl-4-[1-[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]ethyl]piperazine.
What is the SMILES notation for 1-methyl-4-[1-[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]ethyl]piperazine?
The canonical SMILES for 1-methyl-4-[1-[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]ethyl]piperazine is CSc1cccc(CN2CCC(C(C)N3CCN(C)CC3)CC2)c1.
What is the InChIKey of 1-methyl-4-[1-[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]ethyl]piperazine?
The InChIKey is DPLRSPXYHGWOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3S/c1-17(23-13-11-21(2)12-14-23)19-7-9-22(10-8-19)16-18-5-4-6-20(15-18)24-3/h4-6,15,17,19H,7-14,16H2,1-3H3.
What are the key properties of 1-methyl-4-[1-[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]ethyl]piperazine?
1-methyl-4-[1-[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]ethyl]piperazine has a molecular weight of 347.57 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1-[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]ethyl]piperazine is sourced from PubChem (CID 70740799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).