(4R)-N-(1,3-benzothiazol-2-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

C17H18N2O3S — CID 125165859

IUPAC(4R)-N-(1,3-benzothiazol-2-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
SMILESO=C1C[C@@H](C(=O)NCc2nc3ccccc3s2)C2(CCCC2)O1
InChIInChI=1S/C17H18N2O3S/c20-15-9-11(17(22-15)7-3-4-8-17)16(21)18-10-14-19-12-5-1-2-6-13(12)23-14/h1-2,5-6,11H,3-4,7-10H2,(H,18,21)/t11-/m0/s1
InChIKeyLATQLEVAGLJTOA-NSHDSACASA-N
MW330.41 g/mol
LogP2.79
Rot. Bonds3

About (4R)-N-(1,3-benzothiazol-2-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

(4R)-N-(1,3-benzothiazol-2-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide (PubChem CID 125165859) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is (4R)-N-(1,3-benzothiazol-2-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-(1,3-benzothiazol-2-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
PubChem CID125165859
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name(4R)-N-(1,3-benzothiazol-2-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
SMILESO=C1C[C@@H](C(=O)NCc2nc3ccccc3s2)C2(CCCC2)O1
InChIInChI=1S/C17H18N2O3S/c20-15-9-11(17(22-15)7-3-4-8-17)16(21)18-10-14-19-12-5-1-2-6-13(12)23-14/h1-2,5-6,11H,3-4,7-10H2,(H,18,21)/t11-/m0/s1
InChIKeyLATQLEVAGLJTOA-NSHDSACASA-N
XLogP2.79
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-2,2-dichlorocyclopropane-1-carboxamide
CID 78778260
N-(1,3-benzothiazol-7-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
CID 164695892
N-(1,3-benzothiazol-2-ylmethyl)cyclopropanecarboxamide
CID 18110639
(4S)-2-oxo-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-oxaspiro[4.4]nonane-4-carboxamide
CID 125171625
N-(1,3-benzothiazol-2-ylmethyl)-2-hydroxycyclopentane-1-carboxamide
CID 110013892
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
1-amino-N-(1,3-benzothiazol-2-ylmethyl)cyclopropane-1-carboxamide;hydrochloride
CID 119686687
2-(1,3-benzothiazol-2-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 54867516
(2R)-N-(1,3-benzothiazol-2-ylmethyl)piperidine-2-carboxamide
CID 103808102
N-(1,3-benzothiazol-2-ylmethyl)-4-(methylamino)oxolane-3-carboxamide
CID 66266629
N-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxamide;hydrochloride
CID 119269748
1-(1,3-benzothiazol-2-ylmethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 55695776

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(1,3-benzothiazol-2-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide?
The IUPAC name of (4R)-N-(1,3-benzothiazol-2-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide (CID 125165859) is (4R)-N-(1,3-benzothiazol-2-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide.
What is the SMILES notation for (4R)-N-(1,3-benzothiazol-2-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide?
The canonical SMILES for (4R)-N-(1,3-benzothiazol-2-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide is O=C1C[C@@H](C(=O)NCc2nc3ccccc3s2)C2(CCCC2)O1.
What is the InChIKey of (4R)-N-(1,3-benzothiazol-2-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide?
The InChIKey is LATQLEVAGLJTOA-NSHDSACASA-N. The full InChI is InChI=1S/C17H18N2O3S/c20-15-9-11(17(22-15)7-3-4-8-17)16(21)18-10-14-19-12-5-1-2-6-13(12)23-14/h1-2,5-6,11H,3-4,7-10H2,(H,18,21)/t11-/m0/s1.
What are the key properties of (4R)-N-(1,3-benzothiazol-2-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide?
(4R)-N-(1,3-benzothiazol-2-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide has a molecular weight of 330.41 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(1,3-benzothiazol-2-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide is sourced from PubChem (CID 125165859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).