N-[(1S)-1-[4-[(Z)-1-ethenylsulfanyl-2-methylbut-1-enyl]phenyl]ethyl]-2-methylcyclopent-2-ene-1-carboxamide

C22H29NOS — CID 166981134

IUPACN-[(1S)-1-[4-[(Z)-1-ethenylsulfanyl-2-methylbut-1-enyl]phenyl]ethyl]-2-methylcyclopent-2-ene-1-carboxamide
SMILESC=CS/C(=C(/C)CC)c1ccc([C@H](C)NC(=O)C2CCC=C2C)cc1
InChIInChI=1S/C22H29NOS/c1-6-15(3)21(25-7-2)19-13-11-18(12-14-19)17(5)23-22(24)20-10-8-9-16(20)4/h7,9,11-14,17,20H,2,6,8,10H2,1,3-5H3,(H,23,24)/b21-15-/t17-,20?/m0/s1
InChIKeyNGLNRODAUZRSEK-CQMIAAJSSA-N
MW355.55 g/mol
LogP6.24
Rot. Bonds7

About N-[(1S)-1-[4-[(Z)-1-ethenylsulfanyl-2-methylbut-1-enyl]phenyl]ethyl]-2-methylcyclopent-2-ene-1-carboxamide

N-[(1S)-1-[4-[(Z)-1-ethenylsulfanyl-2-methylbut-1-enyl]phenyl]ethyl]-2-methylcyclopent-2-ene-1-carboxamide (PubChem CID 166981134) has the molecular formula C22H29NOS and a molecular weight of 355.55 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(Z)-1-ethenylsulfanyl-2-methylbut-1-enyl]phenyl]ethyl]-2-methylcyclopent-2-ene-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(Z)-1-ethenylsulfanyl-2-methylbut-1-enyl]phenyl]ethyl]-2-methylcyclopent-2-ene-1-carboxamide
PubChem CID166981134
Molecular FormulaC22H29NOS
Molecular Weight355.55 g/mol
Exact Mass355.20
IUPAC NameN-[(1S)-1-[4-[(Z)-1-ethenylsulfanyl-2-methylbut-1-enyl]phenyl]ethyl]-2-methylcyclopent-2-ene-1-carboxamide
SMILESC=CS/C(=C(/C)CC)c1ccc([C@H](C)NC(=O)C2CCC=C2C)cc1
InChIInChI=1S/C22H29NOS/c1-6-15(3)21(25-7-2)19-13-11-18(12-14-19)17(5)23-22(24)20-10-8-9-16(20)4/h7,9,11-14,17,20H,2,6,8,10H2,1,3-5H3,(H,23,24)/b21-15-/t17-,20?/m0/s1
InChIKeyNGLNRODAUZRSEK-CQMIAAJSSA-N
XLogP6.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.55
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]cyclopropanecarboxamide
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N-[1-[4-(hydroxycarbamoyl)phenyl]ethyl]cycloheptanecarboxamide
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1-N,4-N-bis[(1S)-1-phenylethyl]cyclohexane-1,4-dicarboxamide
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(1S,2S,3R,4R)-3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
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1-N-pentyl-4-N-(1-phenylethyl)cyclohexane-1,4-dicarboxamide
CID 109148218
N-[(1S)-1-(4-ethynylphenyl)ethyl]cyclopropanecarboxamide
CID 87085186
N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-4-(methylsulfanylmethyl)benzamide
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N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-4-(diethylaminomethyl)benzamide
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2-(cyclopropylamino)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 54861999
N-[(1R)-1-(4-ethylphenyl)ethyl]-4-methylbenzamide
CID 51857347

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(Z)-1-ethenylsulfanyl-2-methylbut-1-enyl]phenyl]ethyl]-2-methylcyclopent-2-ene-1-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[(Z)-1-ethenylsulfanyl-2-methylbut-1-enyl]phenyl]ethyl]-2-methylcyclopent-2-ene-1-carboxamide (CID 166981134) is N-[(1S)-1-[4-[(Z)-1-ethenylsulfanyl-2-methylbut-1-enyl]phenyl]ethyl]-2-methylcyclopent-2-ene-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[(Z)-1-ethenylsulfanyl-2-methylbut-1-enyl]phenyl]ethyl]-2-methylcyclopent-2-ene-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[(Z)-1-ethenylsulfanyl-2-methylbut-1-enyl]phenyl]ethyl]-2-methylcyclopent-2-ene-1-carboxamide is C=CS/C(=C(/C)CC)c1ccc([C@H](C)NC(=O)C2CCC=C2C)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(Z)-1-ethenylsulfanyl-2-methylbut-1-enyl]phenyl]ethyl]-2-methylcyclopent-2-ene-1-carboxamide?
The InChIKey is NGLNRODAUZRSEK-CQMIAAJSSA-N. The full InChI is InChI=1S/C22H29NOS/c1-6-15(3)21(25-7-2)19-13-11-18(12-14-19)17(5)23-22(24)20-10-8-9-16(20)4/h7,9,11-14,17,20H,2,6,8,10H2,1,3-5H3,(H,23,24)/b21-15-/t17-,20?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(Z)-1-ethenylsulfanyl-2-methylbut-1-enyl]phenyl]ethyl]-2-methylcyclopent-2-ene-1-carboxamide?
N-[(1S)-1-[4-[(Z)-1-ethenylsulfanyl-2-methylbut-1-enyl]phenyl]ethyl]-2-methylcyclopent-2-ene-1-carboxamide has a molecular weight of 355.55 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(Z)-1-ethenylsulfanyl-2-methylbut-1-enyl]phenyl]ethyl]-2-methylcyclopent-2-ene-1-carboxamide is sourced from PubChem (CID 166981134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).