[(2S)-4-[[3-(3-amino-2-sulfanylidenepropyl)-2,5-dimethylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclobutylmethanone

C22H33N3OS — CID 159734505

IUPAC[(2S)-4-[[3-(3-amino-2-sulfanylidenepropyl)-2,5-dimethylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclobutylmethanone
SMILESCc1cc(CC(=S)CN)c(C)c(CN2CCN(C(=O)C3CCC3)[C@@H](C)C2)c1
InChIInChI=1S/C22H33N3OS/c1-15-9-19(11-21(27)12-23)17(3)20(10-15)14-24-7-8-25(16(2)13-24)22(26)18-5-4-6-18/h9-10,16,18H,4-8,11-14,23H2,1-3H3/t16-/m0/s1
InChIKeyVLJIHRDMJRXOHC-INIZCTEOSA-N
MW387.59 g/mol
LogP3.01
Rot. Bonds6

About [(2S)-4-[[3-(3-amino-2-sulfanylidenepropyl)-2,5-dimethylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclobutylmethanone

[(2S)-4-[[3-(3-amino-2-sulfanylidenepropyl)-2,5-dimethylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclobutylmethanone (PubChem CID 159734505) has the molecular formula C22H33N3OS and a molecular weight of 387.59 g/mol. Its IUPAC name is [(2S)-4-[[3-(3-amino-2-sulfanylidenepropyl)-2,5-dimethylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[(2S)-4-[[3-(3-amino-2-sulfanylidenepropyl)-2,5-dimethylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclobutylmethanone
PubChem CID159734505
Molecular FormulaC22H33N3OS
Molecular Weight387.59 g/mol
Exact Mass387.23
IUPAC Name[(2S)-4-[[3-(3-amino-2-sulfanylidenepropyl)-2,5-dimethylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclobutylmethanone
SMILESCc1cc(CC(=S)CN)c(C)c(CN2CCN(C(=O)C3CCC3)[C@@H](C)C2)c1
InChIInChI=1S/C22H33N3OS/c1-15-9-19(11-21(27)12-23)17(3)20(10-15)14-24-7-8-25(16(2)13-24)22(26)18-5-4-6-18/h9-10,16,18H,4-8,11-14,23H2,1-3H3/t16-/m0/s1
InChIKeyVLJIHRDMJRXOHC-INIZCTEOSA-N
XLogP3.01
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.59
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(2S)-4-[(3-amino-5-chloro-2-methylphenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone
CID 90204308
1-amino-3-[3-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2,5-dimethylphenyl]urea;molecular hydrogen
CID 145440557
2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(4-fluorophenyl)ethanone
CID 158155517
2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(oxan-4-yl)ethanone
CID 157066265
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]cyclohexanecarboxamide
CID 90204560
1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-methylsulfonylbutan-2-one
CID 147445686
1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(oxan-2-yl)propan-2-one
CID 146893166
1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(3-methyl-1,2-oxazol-5-yl)propan-2-one
CID 159483420
1-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]cyclopentane-1-carboxamide
CID 140694772
1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-3-(thiolan-3-yl)propan-2-one
CID 158618982
1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-(3-fluorophenyl)butan-2-one
CID 161150051
[4-[(3-amino-2-chloro-5-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone
CID 118452301

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[[3-(3-amino-2-sulfanylidenepropyl)-2,5-dimethylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclobutylmethanone?
The IUPAC name of [(2S)-4-[[3-(3-amino-2-sulfanylidenepropyl)-2,5-dimethylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclobutylmethanone (CID 159734505) is [(2S)-4-[[3-(3-amino-2-sulfanylidenepropyl)-2,5-dimethylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclobutylmethanone.
What is the SMILES notation for [(2S)-4-[[3-(3-amino-2-sulfanylidenepropyl)-2,5-dimethylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclobutylmethanone?
The canonical SMILES for [(2S)-4-[[3-(3-amino-2-sulfanylidenepropyl)-2,5-dimethylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclobutylmethanone is Cc1cc(CC(=S)CN)c(C)c(CN2CCN(C(=O)C3CCC3)[C@@H](C)C2)c1.
What is the InChIKey of [(2S)-4-[[3-(3-amino-2-sulfanylidenepropyl)-2,5-dimethylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclobutylmethanone?
The InChIKey is VLJIHRDMJRXOHC-INIZCTEOSA-N. The full InChI is InChI=1S/C22H33N3OS/c1-15-9-19(11-21(27)12-23)17(3)20(10-15)14-24-7-8-25(16(2)13-24)22(26)18-5-4-6-18/h9-10,16,18H,4-8,11-14,23H2,1-3H3/t16-/m0/s1.
What are the key properties of [(2S)-4-[[3-(3-amino-2-sulfanylidenepropyl)-2,5-dimethylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclobutylmethanone?
[(2S)-4-[[3-(3-amino-2-sulfanylidenepropyl)-2,5-dimethylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclobutylmethanone has a molecular weight of 387.59 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[[3-(3-amino-2-sulfanylidenepropyl)-2,5-dimethylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclobutylmethanone is sourced from PubChem (CID 159734505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).