N-[1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide

C12H23N3O3S — CID 107770006

IUPACN-[1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide
SMILESCC(=O)NC(CS)C(=O)N1CCCN(CCO)CC1
InChIInChI=1S/C12H23N3O3S/c1-10(17)13-11(9-19)12(18)15-4-2-3-14(5-6-15)7-8-16/h11,16,19H,2-9H2,1H3,(H,13,17)
InChIKeyCXXIZHYEDARVLJ-UHFFFAOYSA-N
MW289.40 g/mol
LogP-1.05
Rot. Bonds5

About N-[1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide

N-[1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide (PubChem CID 107770006) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is N-[1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide
PubChem CID107770006
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC NameN-[1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide
SMILESCC(=O)NC(CS)C(=O)N1CCCN(CCO)CC1
InChIInChI=1S/C12H23N3O3S/c1-10(17)13-11(9-19)12(18)15-4-2-3-14(5-6-15)7-8-16/h11,16,19H,2-9H2,1H3,(H,13,17)
InChIKeyCXXIZHYEDARVLJ-UHFFFAOYSA-N
XLogP-1.05
TPSA72.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769009
N-[1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769596
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
3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)propan-1-one
CID 103310175
4-(2-hydroxyethyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 43501412
1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 4739629
1-[4-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone
CID 63308410
2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one
CID 107218240
cyclopropyl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308401

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide?
The IUPAC name of N-[1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide (CID 107770006) is N-[1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide is CC(=O)NC(CS)C(=O)N1CCCN(CCO)CC1.
What is the InChIKey of N-[1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide?
The InChIKey is CXXIZHYEDARVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3S/c1-10(17)13-11(9-19)12(18)15-4-2-3-14(5-6-15)7-8-16/h11,16,19H,2-9H2,1H3,(H,13,17).
What are the key properties of N-[1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide?
N-[1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide has a molecular weight of 289.40 g/mol, XLogP of -1.05, 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-hydroxyethyl)-1,4-diazepan-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide is sourced from PubChem (CID 107770006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).