2-[(4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-cyclohexylacetamide

C22H25ClFN3OS — CID 139293531

IUPAC2-[(4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-cyclohexylacetamide
SMILESCn1c(CC(=O)NC2CCCCC2)c2n(c1=S)C[C@@]1(c3cc(Cl)ccc3F)CC21
InChIInChI=1S/C22H25ClFN3OS/c1-26-18(10-19(28)25-14-5-3-2-4-6-14)20-16-11-22(16,12-27(20)21(26)29)15-9-13(23)7-8-17(15)24/h7-9,14,16H,2-6,10-12H2,1H3,(H,25,28)/t16?,22-/m1/s1
InChIKeyNRGRASKAAFQOSK-VXNXSFHZSA-N
MW433.98 g/mol
LogP4.78
Rot. Bonds4

About 2-[(4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-cyclohexylacetamide

2-[(4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-cyclohexylacetamide (PubChem CID 139293531) has the molecular formula C22H25ClFN3OS and a molecular weight of 433.98 g/mol. Its IUPAC name is 2-[(4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[(4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-cyclohexylacetamide
PubChem CID139293531
Molecular FormulaC22H25ClFN3OS
Molecular Weight433.98 g/mol
Exact Mass433.14
IUPAC Name2-[(4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-cyclohexylacetamide
SMILESCn1c(CC(=O)NC2CCCCC2)c2n(c1=S)C[C@@]1(c3cc(Cl)ccc3F)CC21
InChIInChI=1S/C22H25ClFN3OS/c1-26-18(10-19(28)25-14-5-3-2-4-6-14)20-16-11-22(16,12-27(20)21(26)29)15-9-13(23)7-8-17(15)24/h7-9,14,16H,2-6,10-12H2,1H3,(H,25,28)/t16?,22-/m1/s1
InChIKeyNRGRASKAAFQOSK-VXNXSFHZSA-N
XLogP4.78
TPSA38.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.98
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-cyclohexylacetamide with MolForge

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Related Compounds

2-[(4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(oxan-4-yl)acetamide
CID 139293961
2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 138682043
2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-methyl-N-(oxetan-3-yl)acetamide
CID 138682691
2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-7-sulfanylidene-8-(trideuteriomethyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-[(3S)-oxolan-3-yl]acetamide
CID 161022453
2-(4-chloro-2-fluorophenyl)-N-cyclopropylacetamide
CID 56920036
2-(3-chloro-4-fluorophenyl)sulfanyl-N-cycloheptylacetamide
CID 29479561
5-chloro-N-cycloheptyl-2-fluorobenzamide
CID 9082182
2-[(3-chloro-4-fluorophenyl)methylamino]-N-cyclohexylacetamide
CID 62537472
3-[(4-chloro-2-fluorophenyl)sulfonylamino]-N-cyclohexylpropanamide
CID 55914836
N'-(4-chlorophenyl)-N-cyclohexylpropanediamide
CID 108942605
N-cyclobutyl-2-(2-fluoro-5-hydroxyphenyl)acetamide
CID 166638927
4-chloro-N-cycloheptyl-2-fluorobenzamide
CID 26002204

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-cyclohexylacetamide?
The IUPAC name of 2-[(4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-cyclohexylacetamide (CID 139293531) is 2-[(4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[(4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[(4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-cyclohexylacetamide is Cn1c(CC(=O)NC2CCCCC2)c2n(c1=S)C[C@@]1(c3cc(Cl)ccc3F)CC21.
What is the InChIKey of 2-[(4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-cyclohexylacetamide?
The InChIKey is NRGRASKAAFQOSK-VXNXSFHZSA-N. The full InChI is InChI=1S/C22H25ClFN3OS/c1-26-18(10-19(28)25-14-5-3-2-4-6-14)20-16-11-22(16,12-27(20)21(26)29)15-9-13(23)7-8-17(15)24/h7-9,14,16H,2-6,10-12H2,1H3,(H,25,28)/t16?,22-/m1/s1.
What are the key properties of 2-[(4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-cyclohexylacetamide?
2-[(4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-cyclohexylacetamide has a molecular weight of 433.98 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-cyclohexylacetamide is sourced from PubChem (CID 139293531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).