(1R,2S,4S)-N-[2-(2-cyanoethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C17H18N2OS — CID 98160591

IUPAC(1R,2S,4S)-N-[2-(2-cyanoethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESN#CCCSc1ccccc1NC(=O)[C@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C17H18N2OS/c18-8-3-9-21-16-5-2-1-4-15(16)19-17(20)14-11-12-6-7-13(14)10-12/h1-2,4-7,12-14H,3,9-11H2,(H,19,20)/t12-,13-,14-/m0/s1
InChIKeyYHHDHTWRGKJYOF-IHRRRGAJSA-N
MW298.41 g/mol
LogP3.84
Rot. Bonds5

About (1R,2S,4S)-N-[2-(2-cyanoethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2S,4S)-N-[2-(2-cyanoethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 98160591) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is (1R,2S,4S)-N-[2-(2-cyanoethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,4S)-N-[2-(2-cyanoethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID98160591
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name(1R,2S,4S)-N-[2-(2-cyanoethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESN#CCCSc1ccccc1NC(=O)[C@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C17H18N2OS/c18-8-3-9-21-16-5-2-1-4-15(16)19-17(20)14-11-12-6-7-13(14)10-12/h1-2,4-7,12-14H,3,9-11H2,(H,19,20)/t12-,13-,14-/m0/s1
InChIKeyYHHDHTWRGKJYOF-IHRRRGAJSA-N
XLogP3.84
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-cyanoethylsulfanyl)phenyl]cyclobutanecarboxamide
CID 75467236
(1R,2S,4S)-N-(2-chlorophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 124568561
N-(2-propan-2-ylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 42909018
2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)benzoic acid
CID 24701586
N-(2,3-dimethylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 42906227
N-[2-(2-cyanoethylsulfanyl)phenyl]-2-propan-2-ylsulfanylacetamide
CID 75467270
(2S)-N-[2-(2-cyanoethylsulfanyl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 97309349
N-[2-(2-chlorophenoxy)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 154750697
5-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]thiophene-2-carboxamide
CID 75467297
(1R,2S,4S)-N-[2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 100901111
N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylsulfonylbenzamide
CID 75467241
2-amino-N-(2-ethylsulfanylphenyl)cyclopropane-1-carboxamide
CID 82239236

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-N-[2-(2-cyanoethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2S,4S)-N-[2-(2-cyanoethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 98160591) is (1R,2S,4S)-N-[2-(2-cyanoethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2S,4S)-N-[2-(2-cyanoethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2S,4S)-N-[2-(2-cyanoethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is N#CCCSc1ccccc1NC(=O)[C@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,4S)-N-[2-(2-cyanoethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is YHHDHTWRGKJYOF-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H18N2OS/c18-8-3-9-21-16-5-2-1-4-15(16)19-17(20)14-11-12-6-7-13(14)10-12/h1-2,4-7,12-14H,3,9-11H2,(H,19,20)/t12-,13-,14-/m0/s1.
What are the key properties of (1R,2S,4S)-N-[2-(2-cyanoethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2S,4S)-N-[2-(2-cyanoethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 298.41 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-N-[2-(2-cyanoethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 98160591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).