2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(4-imidazol-1-ylbutyl)acetamide

C13H22N4O3S — CID 80518226

IUPAC2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(4-imidazol-1-ylbutyl)acetamide
SMILESO=C(CC1CS(=O)(=O)CCN1)NCCCCn1ccnc1
InChIInChI=1S/C13H22N4O3S/c18-13(9-12-10-21(19,20)8-5-15-12)16-3-1-2-6-17-7-4-14-11-17/h4,7,11-12,15H,1-3,5-6,8-10H2,(H,16,18)
InChIKeyBUQMDJMGOZMJTQ-UHFFFAOYSA-N
MW314.41 g/mol
LogP-0.44
Rot. Bonds7

About 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(4-imidazol-1-ylbutyl)acetamide

2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(4-imidazol-1-ylbutyl)acetamide (PubChem CID 80518226) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(4-imidazol-1-ylbutyl)acetamide.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(4-imidazol-1-ylbutyl)acetamide
PubChem CID80518226
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(4-imidazol-1-ylbutyl)acetamide
SMILESO=C(CC1CS(=O)(=O)CCN1)NCCCCn1ccnc1
InChIInChI=1S/C13H22N4O3S/c18-13(9-12-10-21(19,20)8-5-15-12)16-3-1-2-6-17-7-4-14-11-17/h4,7,11-12,15H,1-3,5-6,8-10H2,(H,16,18)
InChIKeyBUQMDJMGOZMJTQ-UHFFFAOYSA-N
XLogP-0.44
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-imidazol-1-ylpropyl)-2-pyrrolidin-2-ylacetamide;dihydrochloride
CID 119827227
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-octylacetamide
CID 115568056
N-(4-imidazol-1-ylbutyl)-2-piperidin-3-ylacetamide
CID 62691425
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-pent-4-ynylacetamide
CID 114160164
N-(3-imidazol-1-ylpropyl)-3-piperidin-2-ylpropanamide
CID 62210335
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-imidazol-1-ylpropyl)urea
CID 94519086
1-(1,1-dioxothiolan-3-yl)-3-(3-imidazol-1-ylpropyl)urea
CID 71900518
2-chloro-N-(4-imidazol-1-ylbutyl)acetamide;hydrochloride
CID 146083026
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-[2-[ethyl(methyl)amino]ethyl]acetamide
CID 80520764
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-pyridin-4-ylacetamide
CID 80519870
2-(azetidin-3-yl)-N-(4-imidazol-1-ylbutyl)propanamide
CID 116677559
N-(3-imidazol-1-ylpropyl)-2-(oxolan-3-yl)acetamide
CID 119068889

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(4-imidazol-1-ylbutyl)acetamide?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(4-imidazol-1-ylbutyl)acetamide (CID 80518226) is 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(4-imidazol-1-ylbutyl)acetamide.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(4-imidazol-1-ylbutyl)acetamide?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(4-imidazol-1-ylbutyl)acetamide is O=C(CC1CS(=O)(=O)CCN1)NCCCCn1ccnc1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(4-imidazol-1-ylbutyl)acetamide?
The InChIKey is BUQMDJMGOZMJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c18-13(9-12-10-21(19,20)8-5-15-12)16-3-1-2-6-17-7-4-14-11-17/h4,7,11-12,15H,1-3,5-6,8-10H2,(H,16,18).
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(4-imidazol-1-ylbutyl)acetamide?
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(4-imidazol-1-ylbutyl)acetamide has a molecular weight of 314.41 g/mol, XLogP of -0.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(4-imidazol-1-ylbutyl)acetamide is sourced from PubChem (CID 80518226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).