2-benzylsulfanyl-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one

C24H29FN2O2S — CID 167763720

IUPAC2-benzylsulfanyl-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
SMILESCC(C)C(SCc1ccccc1)C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H29FN2O2S/c1-18(2)22(30-17-19-7-4-3-5-8-19)24(29)27-14-6-13-26(15-16-27)23(28)20-9-11-21(25)12-10-20/h3-5,7-12,18,22H,6,13-17H2,1-2H3
InChIKeyDBLINWBLCLCNOY-UHFFFAOYSA-N
MW428.57 g/mol
LogP4.46
Rot. Bonds6

About 2-benzylsulfanyl-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one

2-benzylsulfanyl-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one (PubChem CID 167763720) has the molecular formula C24H29FN2O2S and a molecular weight of 428.57 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
PubChem CID167763720
Molecular FormulaC24H29FN2O2S
Molecular Weight428.57 g/mol
Exact Mass428.19
IUPAC Name2-benzylsulfanyl-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
SMILESCC(C)C(SCc1ccccc1)C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H29FN2O2S/c1-18(2)22(30-17-19-7-4-3-5-8-19)24(29)27-14-6-13-26(15-16-27)23(28)20-9-11-21(25)12-10-20/h3-5,7-12,18,22H,6,13-17H2,1-2H3
InChIKeyDBLINWBLCLCNOY-UHFFFAOYSA-N
XLogP4.46
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-benzylsulfanyl-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

(2S)-2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119282099
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)-2-methylpropan-1-one
CID 167757594
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 46584944
(2R)-2-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 1318184
4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid
CID 67493364
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 167920139
(2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)propan-1-one;hydrochloride
CID 119291825
2-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]benzoic acid
CID 113083235
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 110364923
2-(4-chlorophenoxy)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 167930593
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methylphenyl)ethanone
CID 110798390
ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798379

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one?
The IUPAC name of 2-benzylsulfanyl-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one (CID 167763720) is 2-benzylsulfanyl-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 2-benzylsulfanyl-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 2-benzylsulfanyl-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one is CC(C)C(SCc1ccccc1)C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-benzylsulfanyl-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one?
The InChIKey is DBLINWBLCLCNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O2S/c1-18(2)22(30-17-19-7-4-3-5-8-19)24(29)27-14-6-13-26(15-16-27)23(28)20-9-11-21(25)12-10-20/h3-5,7-12,18,22H,6,13-17H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one?
2-benzylsulfanyl-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one has a molecular weight of 428.57 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 167763720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).