N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide

C10H19N3O2S — CID 24952547

IUPACN-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](CS)C(=O)N1CCN(C)CC1
InChIInChI=1S/C10H19N3O2S/c1-8(14)11-9(7-16)10(15)13-5-3-12(2)4-6-13/h9,16H,3-7H2,1-2H3,(H,11,14)/t9-/m0/s1
InChIKeyBHMLQJRVFABPLN-VIFPVBQESA-N
MW245.35 g/mol
LogP-0.81
Rot. Bonds3

About N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide

N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide (PubChem CID 24952547) has the molecular formula C10H19N3O2S and a molecular weight of 245.35 g/mol. Its IUPAC name is N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
PubChem CID24952547
Molecular FormulaC10H19N3O2S
Molecular Weight245.35 g/mol
Exact Mass245.12
IUPAC NameN-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](CS)C(=O)N1CCN(C)CC1
InChIInChI=1S/C10H19N3O2S/c1-8(14)11-9(7-16)10(15)13-5-3-12(2)4-6-13/h9,16H,3-7H2,1-2H3,(H,11,14)/t9-/m0/s1
InChIKeyBHMLQJRVFABPLN-VIFPVBQESA-N
XLogP-0.81
TPSA52.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769009
N-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769145
S-[(2R)-2-acetamido-3-(4-methylpiperazin-1-yl)-3-oxopropyl] ethanethioate
CID 24952890
N-[1-(4-cyclopropylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769233
N-[1-(4,4-dimethylpiperidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769489
N-[1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107770006
N-[1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769596
N-[1-(3-aminopyrrolidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769417
N-[1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 155056024
N-[1-(3-ethylpyrrolidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769847
N-[3-(4-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide
CID 3388136
N-[1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769692

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide?
The IUPAC name of N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide (CID 24952547) is N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide.
What is the SMILES notation for N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide?
The canonical SMILES for N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide is CC(=O)N[C@@H](CS)C(=O)N1CCN(C)CC1.
What is the InChIKey of N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide?
The InChIKey is BHMLQJRVFABPLN-VIFPVBQESA-N. The full InChI is InChI=1S/C10H19N3O2S/c1-8(14)11-9(7-16)10(15)13-5-3-12(2)4-6-13/h9,16H,3-7H2,1-2H3,(H,11,14)/t9-/m0/s1.
What are the key properties of N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide?
N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide has a molecular weight of 245.35 g/mol, XLogP of -0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide is sourced from PubChem (CID 24952547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).