1-methyl-4-[1-[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]ethyl]piperazine

C20H33N3S — CID 70779398

IUPAC1-methyl-4-[1-[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]ethyl]piperazine
SMILESCSc1ccccc1CN1CCC(C(C)N2CCN(C)CC2)CC1
InChIInChI=1S/C20H33N3S/c1-17(23-14-12-21(2)13-15-23)18-8-10-22(11-9-18)16-19-6-4-5-7-20(19)24-3/h4-7,17-18H,8-16H2,1-3H3
InChIKeyWWVURKRJSNVEMO-UHFFFAOYSA-N
MW347.57 g/mol
LogP3.26
Rot. Bonds5

About 1-methyl-4-[1-[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]ethyl]piperazine

1-methyl-4-[1-[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]ethyl]piperazine (PubChem CID 70779398) has the molecular formula C20H33N3S and a molecular weight of 347.57 g/mol. Its IUPAC name is 1-methyl-4-[1-[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]ethyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[1-[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]ethyl]piperazine
PubChem CID70779398
Molecular FormulaC20H33N3S
Molecular Weight347.57 g/mol
Exact Mass347.24
IUPAC Name1-methyl-4-[1-[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]ethyl]piperazine
SMILESCSc1ccccc1CN1CCC(C(C)N2CCN(C)CC2)CC1
InChIInChI=1S/C20H33N3S/c1-17(23-14-12-21(2)13-15-23)18-8-10-22(11-9-18)16-19-6-4-5-7-20(19)24-3/h4-7,17-18H,8-16H2,1-3H3
InChIKeyWWVURKRJSNVEMO-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-methyl-4-[1-[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]ethyl]piperazine
CID 70740799
2-methoxy-6-[[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methyl]phenol
CID 95135561
1-[(2-methylsulfanylphenyl)methyl]azetidine
CID 131107256
1-[(1R)-1-(1-ethylpiperidin-4-yl)ethyl]-4-methylpiperazine
CID 170281150
1-[(1R)-1-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]ethyl]-4-methylpiperazine
CID 95144480
(3aR,5S,6S,7aS)-2-[(2-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
CID 77091091
1-methyl-4-[1-(1-propan-2-ylpiperidin-4-yl)ethyl]piperazine
CID 170629653
3-[[4-(1-morpholin-4-ylethyl)piperidin-1-yl]methyl]pyridin-2-amine
CID 70753604
4-[(1R)-1-[1-(quinolin-4-ylmethyl)piperidin-4-yl]ethyl]morpholine
CID 95144633
4-[1-[1-[(2,3-difluoro-4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]morpholine
CID 70706548
1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one
CID 70773529
2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propan-1-amine
CID 117372127

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]ethyl]piperazine?
The IUPAC name of 1-methyl-4-[1-[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]ethyl]piperazine (CID 70779398) is 1-methyl-4-[1-[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]ethyl]piperazine.
What is the SMILES notation for 1-methyl-4-[1-[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]ethyl]piperazine?
The canonical SMILES for 1-methyl-4-[1-[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]ethyl]piperazine is CSc1ccccc1CN1CCC(C(C)N2CCN(C)CC2)CC1.
What is the InChIKey of 1-methyl-4-[1-[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]ethyl]piperazine?
The InChIKey is WWVURKRJSNVEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3S/c1-17(23-14-12-21(2)13-15-23)18-8-10-22(11-9-18)16-19-6-4-5-7-20(19)24-3/h4-7,17-18H,8-16H2,1-3H3.
What are the key properties of 1-methyl-4-[1-[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]ethyl]piperazine?
1-methyl-4-[1-[1-[(2-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-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]ethyl]piperazine is sourced from PubChem (CID 70779398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).