N'-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]oxamide

C21H27N5O2 — CID 100622908

IUPACN'-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]oxamide
SMILESCCn1cnnc1-c1cccc(NC(=O)C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1
InChIInChI=1S/C21H27N5O2/c1-3-26-12-22-25-19(26)16-5-4-6-17(11-16)24-21(28)20(27)23-13(2)18-10-14-7-8-15(18)9-14/h4-6,11-15,18H,3,7-10H2,1-2H3,(H,23,27)(H,24,28)/t13-,14-,15-,18+/m0/s1
InChIKeyHVDZYFWXECCUHL-YRBFXIGRSA-N
MW381.48 g/mol
LogP2.84
Rot. Bonds5

About N'-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]oxamide

N'-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]oxamide (PubChem CID 100622908) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is N'-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]oxamide.

Molecular Properties

Compound NameN'-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]oxamide
PubChem CID100622908
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC NameN'-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]oxamide
SMILESCCn1cnnc1-c1cccc(NC(=O)C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1
InChIInChI=1S/C21H27N5O2/c1-3-26-12-22-25-19(26)16-5-4-6-17(11-16)24-21(28)20(27)23-13(2)18-10-14-7-8-15(18)9-14/h4-6,11-15,18H,3,7-10H2,1-2H3,(H,23,27)(H,24,28)/t13-,14-,15-,18+/m0/s1
InChIKeyHVDZYFWXECCUHL-YRBFXIGRSA-N
XLogP2.84
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
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1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3-methylphenyl)urea
CID 98329753
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N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-5-methylthiophene-2-carboxamide
CID 32582171
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CID 119856952
4-acetamido-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]benzamide
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N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-4-hydroxypyrrolidine-2-carboxamide
CID 119856957
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(tetrazol-1-yl)benzamide
CID 18271808
cis-(1R,2S)-N-[3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N'-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]oxamide?
The IUPAC name of N'-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]oxamide (CID 100622908) is N'-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]oxamide.
What is the SMILES notation for N'-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]oxamide?
The canonical SMILES for N'-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]oxamide is CCn1cnnc1-c1cccc(NC(=O)C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1.
What is the InChIKey of N'-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]oxamide?
The InChIKey is HVDZYFWXECCUHL-YRBFXIGRSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-3-26-12-22-25-19(26)16-5-4-6-17(11-16)24-21(28)20(27)23-13(2)18-10-14-7-8-15(18)9-14/h4-6,11-15,18H,3,7-10H2,1-2H3,(H,23,27)(H,24,28)/t13-,14-,15-,18+/m0/s1.
What are the key properties of N'-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]oxamide?
N'-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]oxamide has a molecular weight of 381.48 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]oxamide is sourced from PubChem (CID 100622908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).