[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate

C16H19N3O4S2 — CID 3926691

IUPAC[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
SMILESCNC(=O)NC(=O)C(C)OC(=O)CCCSc1nc2ccccc2s1
InChIInChI=1S/C16H19N3O4S2/c1-10(14(21)19-15(22)17-2)23-13(20)8-5-9-24-16-18-11-6-3-4-7-12(11)25-16/h3-4,6-7,10H,5,8-9H2,1-2H3,(H2,17,19,21,22)
InChIKeyHLQMGOHNYNBWIN-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.56
Rot. Bonds7

About [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate

[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate (PubChem CID 3926691) has the molecular formula C16H19N3O4S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate.

Molecular Properties

Compound Name[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
PubChem CID3926691
Molecular FormulaC16H19N3O4S2
Molecular Weight381.48 g/mol
Exact Mass381.08
IUPAC Name[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
SMILESCNC(=O)NC(=O)C(C)OC(=O)CCCSc1nc2ccccc2s1
InChIInChI=1S/C16H19N3O4S2/c1-10(14(21)19-15(22)17-2)23-13(20)8-5-9-24-16-18-11-6-3-4-7-12(11)25-16/h3-4,6-7,10H,5,8-9H2,1-2H3,(H2,17,19,21,22)
InChIKeyHLQMGOHNYNBWIN-UHFFFAOYSA-N
XLogP2.56
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The IUPAC name of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate (CID 3926691) is [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate.
What is the SMILES notation for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The canonical SMILES for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate is CNC(=O)NC(=O)C(C)OC(=O)CCCSc1nc2ccccc2s1.
What is the InChIKey of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The InChIKey is HLQMGOHNYNBWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S2/c1-10(14(21)19-15(22)17-2)23-13(20)8-5-9-24-16-18-11-6-3-4-7-12(11)25-16/h3-4,6-7,10H,5,8-9H2,1-2H3,(H2,17,19,21,22).
What are the key properties of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate has a molecular weight of 381.48 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate is sourced from PubChem (CID 3926691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).