N-[1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide

C13H25N3O3S — CID 107769596

IUPACN-[1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide
SMILESCC(=O)NC(CS)C(=O)N1CCN(CC(C)(C)O)CC1
InChIInChI=1S/C13H25N3O3S/c1-10(17)14-11(8-20)12(18)16-6-4-15(5-7-16)9-13(2,3)19/h11,19-20H,4-9H2,1-3H3,(H,14,17)
InChIKeyRNQCYHFSDZKXQO-UHFFFAOYSA-N
MW303.43 g/mol
LogP-0.66
Rot. Bonds5

About N-[1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide

N-[1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide (PubChem CID 107769596) has the molecular formula C13H25N3O3S and a molecular weight of 303.43 g/mol. Its IUPAC name is N-[1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide
PubChem CID107769596
Molecular FormulaC13H25N3O3S
Molecular Weight303.43 g/mol
Exact Mass303.16
IUPAC NameN-[1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide
SMILESCC(=O)NC(CS)C(=O)N1CCN(CC(C)(C)O)CC1
InChIInChI=1S/C13H25N3O3S/c1-10(17)14-11(8-20)12(18)16-6-4-15(5-7-16)9-13(2,3)19/h11,19-20H,4-9H2,1-3H3,(H,14,17)
InChIKeyRNQCYHFSDZKXQO-UHFFFAOYSA-N
XLogP-0.66
TPSA72.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 24952547
1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107030633
N-[1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107770006
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-(3-aminopyrrolidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769417
1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]but-2-yn-1-one
CID 106741463
N-[1-(3-ethylpyrrolidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769847
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
N-[1-oxo-3-sulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-2-yl]acetamide
CID 107769947

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide?
The IUPAC name of N-[1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide (CID 107769596) is N-[1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide is CC(=O)NC(CS)C(=O)N1CCN(CC(C)(C)O)CC1.
What is the InChIKey of N-[1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide?
The InChIKey is RNQCYHFSDZKXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3S/c1-10(17)14-11(8-20)12(18)16-6-4-15(5-7-16)9-13(2,3)19/h11,19-20H,4-9H2,1-3H3,(H,14,17).
What are the key properties of N-[1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide?
N-[1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide has a molecular weight of 303.43 g/mol, XLogP of -0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide is sourced from PubChem (CID 107769596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).