[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

C20H27N3O5S — CID 135870939

IUPAC[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESCC(OC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C20H27N3O5S/c1-14(20(25)23(2)15-8-4-3-5-9-15)28-18(24)12-13-21-19-16-10-6-7-11-17(16)29(26,27)22-19/h6-7,10-11,14-15H,3-5,8-9,12-13H2,1-2H3,(H,21,22)
InChIKeyAPXRITFTWAXRPO-UHFFFAOYSA-N
MW421.52 g/mol
LogP1.84
Rot. Bonds6

About [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 135870939) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

Compound Name[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
PubChem CID135870939
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESCC(OC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C20H27N3O5S/c1-14(20(25)23(2)15-8-4-3-5-9-15)28-18(24)12-13-21-19-16-10-6-7-11-17(16)29(26,27)22-19/h6-7,10-11,14-15H,3-5,8-9,12-13H2,1-2H3,(H,21,22)
InChIKeyAPXRITFTWAXRPO-UHFFFAOYSA-N
XLogP1.84
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The IUPAC name of [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 135870939) is [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.
What is the SMILES notation for [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The canonical SMILES for [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is CC(OC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N(C)C1CCCCC1.
What is the InChIKey of [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The InChIKey is APXRITFTWAXRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-14(20(25)23(2)15-8-4-3-5-9-15)28-18(24)12-13-21-19-16-10-6-7-11-17(16)29(26,27)22-19/h6-7,10-11,14-15H,3-5,8-9,12-13H2,1-2H3,(H,21,22).
What are the key properties of [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate has a molecular weight of 421.52 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 135870939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).