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

C19H24N4O2 — CID 97100539

IUPACN-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
SMILESCCO[C@H]1C[C@@H](NC(=O)c2ccc(-c3n[nH]c(C)n3)cc2)C12CCC2
InChIInChI=1S/C19H24N4O2/c1-3-25-16-11-15(19(16)9-4-10-19)21-18(24)14-7-5-13(6-8-14)17-20-12(2)22-23-17/h5-8,15-16H,3-4,9-11H2,1-2H3,(H,21,24)(H,20,22,23)/t15-,16+/m1/s1
InChIKeyKEBUBAKKZBUNRY-CVEARBPZSA-N
MW340.43 g/mol
LogP2.86
Rot. Bonds5

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

N-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide (PubChem CID 97100539) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is N-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
PubChem CID97100539
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC NameN-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
SMILESCCO[C@H]1C[C@@H](NC(=O)c2ccc(-c3n[nH]c(C)n3)cc2)C12CCC2
InChIInChI=1S/C19H24N4O2/c1-3-25-16-11-15(19(16)9-4-10-19)21-18(24)14-7-5-13(6-8-14)17-20-12(2)22-23-17/h5-8,15-16H,3-4,9-11H2,1-2H3,(H,21,24)(H,20,22,23)/t15-,16+/m1/s1
InChIKeyKEBUBAKKZBUNRY-CVEARBPZSA-N
XLogP2.86
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-ethoxyspiro[3.3]heptan-1-yl)-4-(1,2,4-triazol-1-yl)benzamide
CID 71929756
N-[(1R,3S)-3-ethoxyspiro[3.4]octan-1-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 97100665
N-(3-ethoxyspiro[3.4]octan-1-yl)tetrazolo[1,5-a]pyridine-6-carboxamide
CID 75379390
N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-pyrimidin-5-ylbenzamide
CID 97100560
N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 99817259
N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 95933296
3-amino-N-(3-ethoxyspiro[3.4]octan-1-yl)benzamide
CID 119794751
N-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 96785208
4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]benzoic acid
CID 65295433
N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 99810928
5-[[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]carbamoyl]furan-2-carboxylic acid
CID 124683900
N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 97100590

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?
The IUPAC name of N-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide (CID 97100539) is N-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide.
What is the SMILES notation for N-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?
The canonical SMILES for N-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide is CCO[C@H]1C[C@@H](NC(=O)c2ccc(-c3n[nH]c(C)n3)cc2)C12CCC2.
What is the InChIKey of N-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?
The InChIKey is KEBUBAKKZBUNRY-CVEARBPZSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-3-25-16-11-15(19(16)9-4-10-19)21-18(24)14-7-5-13(6-8-14)17-20-12(2)22-23-17/h5-8,15-16H,3-4,9-11H2,1-2H3,(H,21,24)(H,20,22,23)/t15-,16+/m1/s1.
What are the key properties of N-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?
N-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide has a molecular weight of 340.43 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide is sourced from PubChem (CID 97100539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).