3-methyl-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]butan-1-one

C17H26N2OS — CID 742527

IUPAC3-methyl-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]butan-1-one
SMILESCSc1ccc(CN2CCN(C(=O)CC(C)C)CC2)cc1
InChIInChI=1S/C17H26N2OS/c1-14(2)12-17(20)19-10-8-18(9-11-19)13-15-4-6-16(21-3)7-5-15/h4-7,14H,8-13H2,1-3H3
InChIKeyJCBFLRXUDJFIGP-UHFFFAOYSA-N
MW306.48 g/mol
LogP3.10
Rot. Bonds5

About 3-methyl-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]butan-1-one

3-methyl-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]butan-1-one (PubChem CID 742527) has the molecular formula C17H26N2OS and a molecular weight of 306.48 g/mol. Its IUPAC name is 3-methyl-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]butan-1-one
PubChem CID742527
Molecular FormulaC17H26N2OS
Molecular Weight306.48 g/mol
Exact Mass306.18
IUPAC Name3-methyl-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]butan-1-one
SMILESCSc1ccc(CN2CCN(C(=O)CC(C)C)CC2)cc1
InChIInChI=1S/C17H26N2OS/c1-14(2)12-17(20)19-10-8-18(9-11-19)13-15-4-6-16(21-3)7-5-15/h4-7,14H,8-13H2,1-3H3
InChIKeyJCBFLRXUDJFIGP-UHFFFAOYSA-N
XLogP3.10
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methyl-1-[4-(4-methyl-benzyl)-piperazin-1-yl]-butan-1-one
CID 742522
1-[2-(4-Methylphenylthio)acetyl]piperidine-4-carboxamide
CID 886822
N-methyl-1-[3-(methylthio)propanoyl]-N-(2-phenylethyl)piperidin-3-amine
CID 23723498
4-Methylphenyl 3-(4-methyl-1-piperidinyl)-3-oxopropyl sulfide
CID 900529
1-Ethyl-4-(4-{[(4-methylphenyl)thio]methyl}benzoyl)piperazine
CID 1253433
N-[(4-fluorophenyl)methyl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide
CID 2526390
4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one
CID 16746457
4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-propyl-1,4-diazepan-5-one
CID 16746489
1-methyl-4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1,4-diazepan-5-one
CID 16746507
1-benzyl-4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1,4-diazepan-5-one
CID 24766931
1-Benzyl-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one
CID 24767053
2-(4-(Methylsulfonyl)phenyl)-3-propyl-1,3-thiazinan-4-one
CID 54582153

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]butan-1-one (CID 742527) is 3-methyl-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]butan-1-one is CSc1ccc(CN2CCN(C(=O)CC(C)C)CC2)cc1.
What is the InChIKey of 3-methyl-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]butan-1-one?
The InChIKey is JCBFLRXUDJFIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-14(2)12-17(20)19-10-8-18(9-11-19)13-15-4-6-16(21-3)7-5-15/h4-7,14H,8-13H2,1-3H3.
What are the key properties of 3-methyl-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]butan-1-one?
3-methyl-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]butan-1-one has a molecular weight of 306.48 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 742527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).