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

C17H21N3O4S — CID 3276213

IUPAC[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C17H21N3O4S/c1-3-18-17(23)20-16(22)11(2)24-15(21)10-6-9-14-19-12-7-4-5-8-13(12)25-14/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H2,18,20,22,23)
InChIKeyKABMFGKZXJSIHJ-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.40
Rot. Bonds7

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

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate (PubChem CID 3276213) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
PubChem CID3276213
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C17H21N3O4S/c1-3-18-17(23)20-16(22)11(2)24-15(21)10-6-9-14-19-12-7-4-5-8-13(12)25-14/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H2,18,20,22,23)
InChIKeyKABMFGKZXJSIHJ-UHFFFAOYSA-N
XLogP2.40
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(Carbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 2084700
[2-[4-Amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2087552
[2-(Ethoxycarbonylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 2096694
(2-Amino-2-oxoethyl) 4-(1,3-benzothiazol-2-yl)butanoate
CID 2417639
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2434954
[2-(2-Methoxyethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetate
CID 2496606
[1-(Methylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 3926691
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)butanamide
CID 24982703
[1-(Carbamoylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 4373386
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(tetrahydrofuran-2-ylmethyl)acetamide
CID 17027719
[2-(Ethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2084982
[2-(4-Acetamidoanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2364121

Frequently Asked Questions

What is the IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate?
The IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate (CID 3276213) is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate.
What is the SMILES notation for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate?
The canonical SMILES for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate is CCNC(=O)NC(=O)C(C)OC(=O)CCCc1nc2ccccc2s1.
What is the InChIKey of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate?
The InChIKey is KABMFGKZXJSIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-3-18-17(23)20-16(22)11(2)24-15(21)10-6-9-14-19-12-7-4-5-8-13(12)25-14/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H2,18,20,22,23).
What are the key properties of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate?
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate has a molecular weight of 363.44 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 3276213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).