N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide

C17H24N2OS — CID 121240572

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
SMILESCSCCC(C(=O)NCC1CC2C=CC1C2)n1cccc1
InChIInChI=1S/C17H24N2OS/c1-21-9-6-16(19-7-2-3-8-19)17(20)18-12-15-11-13-4-5-14(15)10-13/h2-5,7-8,13-16H,6,9-12H2,1H3,(H,18,20)
InChIKeyIVPUKVLRZJEFOW-UHFFFAOYSA-N
MW304.46 g/mol
LogP3.11
Rot. Bonds7

About N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide (PubChem CID 121240572) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
PubChem CID121240572
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
SMILESCSCCC(C(=O)NCC1CC2C=CC1C2)n1cccc1
InChIInChI=1S/C17H24N2OS/c1-21-9-6-16(19-7-2-3-8-19)17(20)18-12-15-11-13-4-5-14(15)10-13/h2-5,7-8,13-16H,6,9-12H2,1H3,(H,18,20)
InChIKeyIVPUKVLRZJEFOW-UHFFFAOYSA-N
XLogP3.11
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-(methylsulfanyl)-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-2-(1H-pyrrol-1-yl)butanamide
CID 110207289
N-[2-(1-methylpyrrol-3-yl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 110795653
N-cyclooctyl-4-(methylsulfanyl)-2-(1H-pyrrol-1-yl)butanamide
CID 121239165
(R)-N-cyclooctyl-4-(methylthio)-2-(1H-pyrrol-1-yl)butanamide
CID 121542409
(R)-N-((1S,2R,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-(methylthio)-2-(1H-pyrrol-1-yl)butanamide
CID 121542728
(2R)-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 125123675
(2R)-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 125123676
(R)-4-(methylthio)-2-(1H-pyrrol-1-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide
CID 125432153
(2R)-N-(1-((3R,5R,7R)-adamantan-1-yl)ethyl)-4-(methylthio)-2-(1H-pyrrol-1-yl)butanamide
CID 127254472
(2S)-N-cyclooctyl-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 129521266
(2S)-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 129521765
(2S)-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 129521766

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide (CID 121240572) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide is CSCCC(C(=O)NCC1CC2C=CC1C2)n1cccc1.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
The InChIKey is IVPUKVLRZJEFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-21-9-6-16(19-7-2-3-8-19)17(20)18-12-15-11-13-4-5-14(15)10-13/h2-5,7-8,13-16H,6,9-12H2,1H3,(H,18,20).
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide has a molecular weight of 304.46 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide is sourced from PubChem (CID 121240572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).