1-cyano-2-[2-(3-methylsulfanylphenyl)ethyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine

C23H32N6O2S — CID 20690755

IUPAC1-cyano-2-[2-(3-methylsulfanylphenyl)ethyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
SMILESCSc1cccc(CC/N=C(\NC#N)NC2CCCCN(CC(=O)N3CCCC3)C2=O)c1
InChIInChI=1S/C23H32N6O2S/c1-32-19-8-6-7-18(15-19)10-11-25-23(26-17-24)27-20-9-2-3-14-29(22(20)31)16-21(30)28-12-4-5-13-28/h6-8,15,20H,2-5,9-14,16H2,1H3,(H2,25,26,27)
InChIKeyFKAGWJUMHUXTQE-UHFFFAOYSA-N
MW456.62 g/mol
LogP1.97
Rot. Bonds7

About 1-cyano-2-[2-(3-methylsulfanylphenyl)ethyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine

1-cyano-2-[2-(3-methylsulfanylphenyl)ethyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine (PubChem CID 20690755) has the molecular formula C23H32N6O2S and a molecular weight of 456.62 g/mol. Its IUPAC name is 1-cyano-2-[2-(3-methylsulfanylphenyl)ethyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine.

Molecular Properties

Compound Name1-cyano-2-[2-(3-methylsulfanylphenyl)ethyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
PubChem CID20690755
Molecular FormulaC23H32N6O2S
Molecular Weight456.62 g/mol
Exact Mass456.23
IUPAC Name1-cyano-2-[2-(3-methylsulfanylphenyl)ethyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
SMILESCSc1cccc(CC/N=C(\NC#N)NC2CCCCN(CC(=O)N3CCCC3)C2=O)c1
InChIInChI=1S/C23H32N6O2S/c1-32-19-8-6-7-18(15-19)10-11-25-23(26-17-24)27-20-9-2-3-14-29(22(20)31)16-21(30)28-12-4-5-13-28/h6-8,15,20H,2-5,9-14,16H2,1H3,(H2,25,26,27)
InChIKeyFKAGWJUMHUXTQE-UHFFFAOYSA-N
XLogP1.97
TPSA100.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-chlorophenyl)ethyl]-1-cyano-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690490
2-[2-(4-bromophenyl)ethyl]-1-cyano-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 59969722
1-cyano-2-[2-(2-ethoxyphenyl)ethyl]-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 59969785
1-cyano-2-[(4-methoxyphenyl)methyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690863
3-[[(cyanoamino)-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]amino]-N-[1-[2-(1-methoxyethenyl)phenyl]prop-1-en-2-yl]propanamide
CID 72610079
1-cyano-3-(4-methoxy-3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690858
2-[(1H-indol-6-ylamino)-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile
CID 59049442
2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]benzamide
CID 59873509
1-(8-aminonaphthalen-2-yl)-3-cyano-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690560
1-cyano-3-(3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)azepan-3-yl]guanidine
CID 20690888
1-cyano-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 59969947
1-cyano-3-(4-methoxyphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690861

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[2-(3-methylsulfanylphenyl)ethyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
The IUPAC name of 1-cyano-2-[2-(3-methylsulfanylphenyl)ethyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine (CID 20690755) is 1-cyano-2-[2-(3-methylsulfanylphenyl)ethyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine.
What is the SMILES notation for 1-cyano-2-[2-(3-methylsulfanylphenyl)ethyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
The canonical SMILES for 1-cyano-2-[2-(3-methylsulfanylphenyl)ethyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine is CSc1cccc(CC/N=C(\NC#N)NC2CCCCN(CC(=O)N3CCCC3)C2=O)c1.
What is the InChIKey of 1-cyano-2-[2-(3-methylsulfanylphenyl)ethyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
The InChIKey is FKAGWJUMHUXTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2S/c1-32-19-8-6-7-18(15-19)10-11-25-23(26-17-24)27-20-9-2-3-14-29(22(20)31)16-21(30)28-12-4-5-13-28/h6-8,15,20H,2-5,9-14,16H2,1H3,(H2,25,26,27).
What are the key properties of 1-cyano-2-[2-(3-methylsulfanylphenyl)ethyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
1-cyano-2-[2-(3-methylsulfanylphenyl)ethyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine has a molecular weight of 456.62 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[2-(3-methylsulfanylphenyl)ethyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine is sourced from PubChem (CID 20690755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).