2-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one

C18H26N2O2S — CID 110800282

IUPAC2-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one
SMILESCC(C)Sc1ccc(C(=O)N2CCN(C(=O)C(C)C)CC2)cc1
InChIInChI=1S/C18H26N2O2S/c1-13(2)17(21)19-9-11-20(12-10-19)18(22)15-5-7-16(8-6-15)23-14(3)4/h5-8,13-14H,9-12H2,1-4H3
InChIKeyQVRIHWVLSJWHGJ-UHFFFAOYSA-N
MW334.49 g/mol
LogP3.13
Rot. Bonds4

About 2-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one

2-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one (PubChem CID 110800282) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is 2-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one
PubChem CID110800282
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC Name2-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one
SMILESCC(C)Sc1ccc(C(=O)N2CCN(C(=O)C(C)C)CC2)cc1
InChIInChI=1S/C18H26N2O2S/c1-13(2)17(21)19-9-11-20(12-10-19)18(22)15-5-7-16(8-6-15)23-14(3)4/h5-8,13-14H,9-12H2,1-4H3
InChIKeyQVRIHWVLSJWHGJ-UHFFFAOYSA-N
XLogP3.13
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one
CID 110801488
3-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one
CID 110800909
N-propan-2-yl-4-(4-propan-2-ylsulfanylbenzoyl)piperazine-1-carboxamide
CID 110812714
2-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]propan-1-one
CID 110365423
3,3-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one
CID 110804003
(4-propan-2-ylsulfanylphenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 110802950
[4-(furan-2-carbonyl)piperazin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone
CID 55833595
[4-(methylamino)piperidin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone;hydrochloride
CID 119563784
(4-propan-2-ylsulfanylphenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816823
1-[4-(4-propan-2-ylsulfanylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 110806065
N-[4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]acetamide
CID 110800200
oxolan-2-yl-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]methanone
CID 110801198

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one (CID 110800282) is 2-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one is CC(C)Sc1ccc(C(=O)N2CCN(C(=O)C(C)C)CC2)cc1.
What is the InChIKey of 2-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one?
The InChIKey is QVRIHWVLSJWHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-13(2)17(21)19-9-11-20(12-10-19)18(22)15-5-7-16(8-6-15)23-14(3)4/h5-8,13-14H,9-12H2,1-4H3.
What are the key properties of 2-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one?
2-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one has a molecular weight of 334.49 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 110800282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).