1-cyano-3-(3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)azepan-3-yl]guanidine

C21H28N6O2S — CID 20690888

IUPAC1-cyano-3-(3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)azepan-3-yl]guanidine
SMILESCc1cccc(N/C(=N/C2CCCCN(CC(=O)N3CCSCC3)C2=O)NC#N)c1
InChIInChI=1S/C21H28N6O2S/c1-16-5-4-6-17(13-16)24-21(23-15-22)25-18-7-2-3-8-27(20(18)29)14-19(28)26-9-11-30-12-10-26/h4-6,13,18H,2-3,7-12,14H2,1H3,(H2,23,24,25)
InChIKeyCMLBOPHSFJDSSC-UHFFFAOYSA-N
MW428.56 g/mol
LogP1.79
Rot. Bonds4

About 1-cyano-3-(3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)azepan-3-yl]guanidine

1-cyano-3-(3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)azepan-3-yl]guanidine (PubChem CID 20690888) has the molecular formula C21H28N6O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 1-cyano-3-(3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)azepan-3-yl]guanidine.

Molecular Properties

Compound Name1-cyano-3-(3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)azepan-3-yl]guanidine
PubChem CID20690888
Molecular FormulaC21H28N6O2S
Molecular Weight428.56 g/mol
Exact Mass428.20
IUPAC Name1-cyano-3-(3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)azepan-3-yl]guanidine
SMILESCc1cccc(N/C(=N/C2CCCCN(CC(=O)N3CCSCC3)C2=O)NC#N)c1
InChIInChI=1S/C21H28N6O2S/c1-16-5-4-6-17(13-16)24-21(23-15-22)25-18-7-2-3-8-27(20(18)29)14-19(28)26-9-11-30-12-10-26/h4-6,13,18H,2-3,7-12,14H2,1H3,(H2,23,24,25)
InChIKeyCMLBOPHSFJDSSC-UHFFFAOYSA-N
XLogP1.79
TPSA100.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 51.79
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-[(3S)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine
CID 154428196
1-cyano-2-[1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-3-(3-methylphenyl)guanidine
CID 20690899
1-cyano-2-[1-[2-(2-methylaziridin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-3-(3-methylphenyl)guanidine
CID 20690894
1-(4-benzylpiperazin-1-yl)-2-bromoethanone;2-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine
CID 158786312
1-cyano-3-(4-methoxy-3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690858
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-(4-methoxyphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690861
3,5-difluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
CID 44577993
4-fluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
CID 44577991
N-[N-(3-methylphenyl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]furan-2-carboxamide
CID 20691342
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-[2-(hydroxymethyl)-1H-indol-5-yl]-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690779

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-(3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)azepan-3-yl]guanidine?
The IUPAC name of 1-cyano-3-(3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)azepan-3-yl]guanidine (CID 20690888) is 1-cyano-3-(3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)azepan-3-yl]guanidine.
What is the SMILES notation for 1-cyano-3-(3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)azepan-3-yl]guanidine?
The canonical SMILES for 1-cyano-3-(3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)azepan-3-yl]guanidine is Cc1cccc(N/C(=N/C2CCCCN(CC(=O)N3CCSCC3)C2=O)NC#N)c1.
What is the InChIKey of 1-cyano-3-(3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)azepan-3-yl]guanidine?
The InChIKey is CMLBOPHSFJDSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2S/c1-16-5-4-6-17(13-16)24-21(23-15-22)25-18-7-2-3-8-27(20(18)29)14-19(28)26-9-11-30-12-10-26/h4-6,13,18H,2-3,7-12,14H2,1H3,(H2,23,24,25).
What are the key properties of 1-cyano-3-(3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)azepan-3-yl]guanidine?
1-cyano-3-(3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)azepan-3-yl]guanidine has a molecular weight of 428.56 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-(3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)azepan-3-yl]guanidine is sourced from PubChem (CID 20690888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).