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

C20H27N3O5S — CID 135858557

IUPAC[1-[(2-methylcyclohexyl)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)NC1CCCCC1C
InChIInChI=1S/C20H27N3O5S/c1-13-7-3-5-9-16(13)22-20(25)14(2)28-18(24)11-12-21-19-15-8-4-6-10-17(15)29(26,27)23-19/h4,6,8,10,13-14,16H,3,5,7,9,11-12H2,1-2H3,(H,21,23)(H,22,25)
InChIKeyDUGNBNSOKVRAEF-UHFFFAOYSA-N
MW421.52 g/mol
LogP1.74
Rot. Bonds6

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

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 135858557) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

Compound Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
PubChem CID135858557
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name[1-[(2-methylcyclohexyl)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)NC1CCCCC1C
InChIInChI=1S/C20H27N3O5S/c1-13-7-3-5-9-16(13)22-20(25)14(2)28-18(24)11-12-21-19-15-8-4-6-10-17(15)29(26,27)23-19/h4,6,8,10,13-14,16H,3,5,7,9,11-12H2,1-2H3,(H,21,23)(H,22,25)
InChIKeyDUGNBNSOKVRAEF-UHFFFAOYSA-N
XLogP1.74
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 51.74
H-Bond Donors ≤ 52
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-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 135858557) is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.
What is the SMILES notation for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The canonical SMILES for [1-[(2-methylcyclohexyl)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)NC1CCCCC1C.
What is the InChIKey of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The InChIKey is DUGNBNSOKVRAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-13-7-3-5-9-16(13)22-20(25)14(2)28-18(24)11-12-21-19-15-8-4-6-10-17(15)29(26,27)23-19/h4,6,8,10,13-14,16H,3,5,7,9,11-12H2,1-2H3,(H,21,23)(H,22,25).
What are the key properties of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
[1-[(2-methylcyclohexyl)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 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 135858557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).