N-[4-(difluoromethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide

C22H25F2N3O2S — CID 37104994

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
SMILESCc1cccc(C(=O)N2CCCN(CC(=O)Nc3ccc(SC(F)F)cc3)CC2)c1
InChIInChI=1S/C22H25F2N3O2S/c1-16-4-2-5-17(14-16)21(29)27-11-3-10-26(12-13-27)15-20(28)25-18-6-8-19(9-7-18)30-22(23)24/h2,4-9,14,22H,3,10-13,15H2,1H3,(H,25,28)
InChIKeyQIJCPCYUVLNJNR-UHFFFAOYSA-N
MW433.52 g/mol
LogP4.10
Rot. Bonds6

About N-[4-(difluoromethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide

N-[4-(difluoromethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 37104994) has the molecular formula C22H25F2N3O2S and a molecular weight of 433.52 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
PubChem CID37104994
Molecular FormulaC22H25F2N3O2S
Molecular Weight433.52 g/mol
Exact Mass433.16
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
SMILESCc1cccc(C(=O)N2CCCN(CC(=O)Nc3ccc(SC(F)F)cc3)CC2)c1
InChIInChI=1S/C22H25F2N3O2S/c1-16-4-2-5-17(14-16)21(29)27-11-3-10-26(12-13-27)15-20(28)25-18-6-8-19(9-7-18)30-22(23)24/h2,4-9,14,22H,3,10-13,15H2,1H3,(H,25,28)
InChIKeyQIJCPCYUVLNJNR-UHFFFAOYSA-N
XLogP4.10
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetamide
CID 27849975
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
CID 37106980
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-(3-methylbutan-2-yl)acetamide
CID 134045309
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 37106094
N-cyclopropyl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 37105606
N-(2-acetamidoethyl)-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 37110740
N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 37108728
N-heptan-2-yl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 134045311
2-[4-[4-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 24620104
ethyl 3-methyl-5-[[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 37113322
2-[4-(3-acetamidobenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9021927
N-(1-cyclopropylpiperidin-4-yl)-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 128926637

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide (CID 37104994) is N-[4-(difluoromethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide is Cc1cccc(C(=O)N2CCCN(CC(=O)Nc3ccc(SC(F)F)cc3)CC2)c1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is QIJCPCYUVLNJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O2S/c1-16-4-2-5-17(14-16)21(29)27-11-3-10-26(12-13-27)15-20(28)25-18-6-8-19(9-7-18)30-22(23)24/h2,4-9,14,22H,3,10-13,15H2,1H3,(H,25,28).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide?
N-[4-(difluoromethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 433.52 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 37104994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).