N-(1,3-benzothiazol-7-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

C17H18N2O3S — CID 164695892

IUPACN-(1,3-benzothiazol-7-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
SMILESO=C1CC(C(=O)NCc2cccc3ncsc23)C2(CCCC2)O1
InChIInChI=1S/C17H18N2O3S/c20-14-8-12(17(22-14)6-1-2-7-17)16(21)18-9-11-4-3-5-13-15(11)23-10-19-13/h3-5,10,12H,1-2,6-9H2,(H,18,21)
InChIKeyIGHWYQLAJBOFBV-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.79
Rot. Bonds3

About N-(1,3-benzothiazol-7-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

N-(1,3-benzothiazol-7-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide (PubChem CID 164695892) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-(1,3-benzothiazol-7-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-7-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
PubChem CID164695892
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC NameN-(1,3-benzothiazol-7-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
SMILESO=C1CC(C(=O)NCc2cccc3ncsc23)C2(CCCC2)O1
InChIInChI=1S/C17H18N2O3S/c20-14-8-12(17(22-14)6-1-2-7-17)16(21)18-9-11-4-3-5-13-15(11)23-10-19-13/h3-5,10,12H,1-2,6-9H2,(H,18,21)
InChIKeyIGHWYQLAJBOFBV-UHFFFAOYSA-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-[(2-fluorophenyl)methyl]-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
CID 56730546
(4R)-N-(1,3-benzothiazol-2-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
CID 125165859
(4S)-N-(furan-2-ylmethyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
CID 706698
N-(1,3-benzothiazol-7-ylmethyl)-1,1-dioxothiane-4-carboxamide
CID 163317785
2-oxo-N-[(3-phenylmethoxyphenyl)methyl]-1-oxaspiro[4.4]nonane-4-carboxamide
CID 131951276
(4R)-N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
CID 125435695
(4S)-2-oxo-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-oxaspiro[4.4]nonane-4-carboxamide
CID 125171625
(4R)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
CID 125173720
(4S)-N-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
CID 125168667
N-(1,3-benzothiazol-7-ylmethyl)-1-(pyrazol-1-ylmethyl)cyclopropane-1-carboxamide
CID 163308250
N-[(5-methyl-2H-indazol-3-yl)methyl]-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
CID 118796001
N-(1,3-benzothiazol-7-ylmethyl)-2-[4-(hydroxymethyl)phenyl]acetamide
CID 163304872

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-7-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-7-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide (CID 164695892) is N-(1,3-benzothiazol-7-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-7-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-7-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide is O=C1CC(C(=O)NCc2cccc3ncsc23)C2(CCCC2)O1.
What is the InChIKey of N-(1,3-benzothiazol-7-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide?
The InChIKey is IGHWYQLAJBOFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c20-14-8-12(17(22-14)6-1-2-7-17)16(21)18-9-11-4-3-5-13-15(11)23-10-19-13/h3-5,10,12H,1-2,6-9H2,(H,18,21).
What are the key properties of N-(1,3-benzothiazol-7-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide?
N-(1,3-benzothiazol-7-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 N-(1,3-benzothiazol-7-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide is sourced from PubChem (CID 164695892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).