[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate

C22H22N2O3S — CID 24519995

IUPAC[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccccc2)CCC1)NCCc1nc2ccccc2s1
InChIInChI=1S/C22H22N2O3S/c25-19(23-14-11-20-24-17-9-4-5-10-18(17)28-20)15-27-21(26)22(12-6-13-22)16-7-2-1-3-8-16/h1-5,7-10H,6,11-15H2,(H,23,25)
InChIKeyDSSIWYIMLPXXNV-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.62
Rot. Bonds7

About [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate

[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate (PubChem CID 24519995) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate.

Molecular Properties

Compound Name[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate
PubChem CID24519995
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccccc2)CCC1)NCCc1nc2ccccc2s1
InChIInChI=1S/C22H22N2O3S/c25-19(23-14-11-20-24-17-9-4-5-10-18(17)28-20)15-27-21(26)22(12-6-13-22)16-7-2-1-3-8-16/h1-5,7-10H,6,11-15H2,(H,23,25)
InChIKeyDSSIWYIMLPXXNV-UHFFFAOYSA-N
XLogP3.62
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 1-phenylcyclobutane-1-carboxylate
CID 24519998
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(methylamino)acetamide
CID 114996265
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-phenylsulfanylacetamide
CID 51207948
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(4-phenylphenyl)acetamide
CID 18198533
2-amino-5-[2-(1,3-benzothiazol-2-yl)ethylamino]-5-oxopentanoic acid
CID 123251133
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(oxan-4-yl)acetamide
CID 71983741
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetamide
CID 17437736
[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1H-indazole-7-carboxylate
CID 75391744
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896108
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7605159
[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
CID 24519817

Frequently Asked Questions

What is the IUPAC name of [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate?
The IUPAC name of [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate (CID 24519995) is [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate.
What is the SMILES notation for [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate?
The canonical SMILES for [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate is O=C(COC(=O)C1(c2ccccc2)CCC1)NCCc1nc2ccccc2s1.
What is the InChIKey of [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate?
The InChIKey is DSSIWYIMLPXXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c25-19(23-14-11-20-24-17-9-4-5-10-18(17)28-20)15-27-21(26)22(12-6-13-22)16-7-2-1-3-8-16/h1-5,7-10H,6,11-15H2,(H,23,25).
What are the key properties of [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate?
[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate has a molecular weight of 394.50 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate is sourced from PubChem (CID 24519995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).