3-(ethylcarbamoylamino)propyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate

C19H26N4O5S — CID 56583711

IUPAC3-(ethylcarbamoylamino)propyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
SMILESCCNC(=O)NCCCOC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C19H26N4O5S/c1-2-20-19(25)21-10-5-13-28-18(24)14-8-11-23(12-9-14)17-15-6-3-4-7-16(15)29(26,27)22-17/h3-4,6-7,14H,2,5,8-13H2,1H3,(H2,20,21,25)
InChIKeyMDOJNNUCGGWSPQ-UHFFFAOYSA-N
MW422.51 g/mol
LogP1.10
Rot. Bonds6

About 3-(ethylcarbamoylamino)propyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate

3-(ethylcarbamoylamino)propyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate (PubChem CID 56583711) has the molecular formula C19H26N4O5S and a molecular weight of 422.51 g/mol. Its IUPAC name is 3-(ethylcarbamoylamino)propyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name3-(ethylcarbamoylamino)propyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
PubChem CID56583711
Molecular FormulaC19H26N4O5S
Molecular Weight422.51 g/mol
Exact Mass422.16
IUPAC Name3-(ethylcarbamoylamino)propyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
SMILESCCNC(=O)NCCCOC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C19H26N4O5S/c1-2-20-19(25)21-10-5-13-28-18(24)14-8-11-23(12-9-14)17-15-6-3-4-7-16(15)29(26,27)22-17/h3-4,6-7,14H,2,5,8-13H2,1H3,(H2,20,21,25)
InChIKeyMDOJNNUCGGWSPQ-UHFFFAOYSA-N
XLogP1.10
TPSA117.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 51.10
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

[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 7428974
2-acetamidoethyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 9110818
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 24647834
[2-(2-acetylanilino)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 42986921
N-(2-amino-2-ethylbutyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 119643786
3-phenylprop-2-enyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 71954237
N-(2-amino-2-ethylbutyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide;hydrochloride
CID 119643785
3-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]amino]propanoic acid
CID 119176968
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 42447761
(2-methyl-1,3-thiazol-4-yl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 7683767
2-methoxyethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 46544703
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 42447697

Frequently Asked Questions

What is the IUPAC name of 3-(ethylcarbamoylamino)propyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
The IUPAC name of 3-(ethylcarbamoylamino)propyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate (CID 56583711) is 3-(ethylcarbamoylamino)propyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate.
What is the SMILES notation for 3-(ethylcarbamoylamino)propyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
The canonical SMILES for 3-(ethylcarbamoylamino)propyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate is CCNC(=O)NCCCOC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of 3-(ethylcarbamoylamino)propyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
The InChIKey is MDOJNNUCGGWSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O5S/c1-2-20-19(25)21-10-5-13-28-18(24)14-8-11-23(12-9-14)17-15-6-3-4-7-16(15)29(26,27)22-17/h3-4,6-7,14H,2,5,8-13H2,1H3,(H2,20,21,25).
What are the key properties of 3-(ethylcarbamoylamino)propyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
3-(ethylcarbamoylamino)propyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate has a molecular weight of 422.51 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylcarbamoylamino)propyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate is sourced from PubChem (CID 56583711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).