[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone

C20H21ClF2N2OS — CID 55685327

IUPAC[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone
SMILESO=C(c1ccc(SC(F)F)cc1)N1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H21ClF2N2OS/c21-17-6-2-15(3-7-17)14-24-10-1-11-25(13-12-24)19(26)16-4-8-18(9-5-16)27-20(22)23/h2-9,20H,1,10-14H2
InChIKeyXPPXWJJYKUNJQE-UHFFFAOYSA-N
MW410.92 g/mol
LogP5.00
Rot. Bonds5

About [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone

[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone (PubChem CID 55685327) has the molecular formula C20H21ClF2N2OS and a molecular weight of 410.92 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone
PubChem CID55685327
Molecular FormulaC20H21ClF2N2OS
Molecular Weight410.92 g/mol
Exact Mass410.10
IUPAC Name[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone
SMILESO=C(c1ccc(SC(F)F)cc1)N1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H21ClF2N2OS/c21-17-6-2-15(3-7-17)14-24-10-1-11-25(13-12-24)19(26)16-4-8-18(9-5-16)27-20(22)23/h2-9,20H,1,10-14H2
InChIKeyXPPXWJJYKUNJQE-UHFFFAOYSA-N
XLogP5.00
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.92
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
CID 134010109
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
[4-[4-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 32772704
[4-(difluoromethylsulfanyl)phenyl]-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
CID 30946750
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 27799031
4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
[4-[[4-(difluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 49229106
3-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 47536123
(4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 43065648
(3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23879138
[4-(difluoromethylsulfanyl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87030110
N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide
CID 87034454

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone?
The IUPAC name of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone (CID 55685327) is [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone.
What is the SMILES notation for [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone?
The canonical SMILES for [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone is O=C(c1ccc(SC(F)F)cc1)N1CCCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone?
The InChIKey is XPPXWJJYKUNJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2N2OS/c21-17-6-2-15(3-7-17)14-24-10-1-11-25(13-12-24)19(26)16-4-8-18(9-5-16)27-20(22)23/h2-9,20H,1,10-14H2.
What are the key properties of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone?
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone has a molecular weight of 410.92 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone is sourced from PubChem (CID 55685327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).