N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide

C19H23N3O3S — CID 99621399

IUPACN-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
SMILESCCO[C@@H]1C[C@@H](N(C)C(=O)c2ccc(-c3n[nH]c(=S)o3)cc2)C12CCC2
InChIInChI=1S/C19H23N3O3S/c1-3-24-15-11-14(19(15)9-4-10-19)22(2)17(23)13-7-5-12(6-8-13)16-20-21-18(26)25-16/h5-8,14-15H,3-4,9-11H2,1-2H3,(H,21,26)/t14-,15-/m1/s1
InChIKeyINEQIHFQYLYPOH-HUUCEWRRSA-N
MW373.48 g/mol
LogP3.82
Rot. Bonds5

About N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide

N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide (PubChem CID 99621399) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
PubChem CID99621399
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC NameN-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
SMILESCCO[C@@H]1C[C@@H](N(C)C(=O)c2ccc(-c3n[nH]c(=S)o3)cc2)C12CCC2
InChIInChI=1S/C19H23N3O3S/c1-3-24-15-11-14(19(15)9-4-10-19)22(2)17(23)13-7-5-12(6-8-13)16-20-21-18(26)25-16/h5-8,14-15H,3-4,9-11H2,1-2H3,(H,21,26)/t14-,15-/m1/s1
InChIKeyINEQIHFQYLYPOH-HUUCEWRRSA-N
XLogP3.82
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99621396
4-(aminomethyl)-N-[(1R,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methylbenzamide
CID 124683871
N-(cyclopentylmethyl)-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99603815
N-cyclopentyl-N-methoxy-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99624411
N-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 99697666
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 102561357
N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99605960
N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-hydroxy-N-methyl-4-nitrobenzamide
CID 99714450
N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-hydroxy-N-methyl-4-nitrobenzamide
CID 99714449
6-(dimethylamino)-N-[(1R,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methylpyridazine-3-carboxamide
CID 97317791
2-(1,3-dioxan-2-yl)-N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methylacetamide
CID 124740198
2-(1,3-dioxan-2-yl)-N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methylacetamide
CID 124740197

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The IUPAC name of N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide (CID 99621399) is N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide.
What is the SMILES notation for N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The canonical SMILES for N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide is CCO[C@@H]1C[C@@H](N(C)C(=O)c2ccc(-c3n[nH]c(=S)o3)cc2)C12CCC2.
What is the InChIKey of N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The InChIKey is INEQIHFQYLYPOH-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-3-24-15-11-14(19(15)9-4-10-19)22(2)17(23)13-7-5-12(6-8-13)16-20-21-18(26)25-16/h5-8,14-15H,3-4,9-11H2,1-2H3,(H,21,26)/t14-,15-/m1/s1.
What are the key properties of N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide has a molecular weight of 373.48 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide is sourced from PubChem (CID 99621399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).