thiophen-3-yl-[4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]methanone

C17H17F3N2O3S2 — CID 60521376

IUPACthiophen-3-yl-[4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccsc1)N1CCCN(c2ccccc2S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C17H17F3N2O3S2/c18-17(19,20)27(24,25)15-5-2-1-4-14(15)21-7-3-8-22(10-9-21)16(23)13-6-11-26-12-13/h1-2,4-6,11-12H,3,7-10H2
InChIKeySYCCBMLDSFBKGK-UHFFFAOYSA-N
MW418.46 g/mol
LogP3.39
Rot. Bonds3

About thiophen-3-yl-[4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]methanone

thiophen-3-yl-[4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]methanone (PubChem CID 60521376) has the molecular formula C17H17F3N2O3S2 and a molecular weight of 418.46 g/mol. Its IUPAC name is thiophen-3-yl-[4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namethiophen-3-yl-[4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]methanone
PubChem CID60521376
Molecular FormulaC17H17F3N2O3S2
Molecular Weight418.46 g/mol
Exact Mass418.06
IUPAC Namethiophen-3-yl-[4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccsc1)N1CCCN(c2ccccc2S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C17H17F3N2O3S2/c18-17(19,20)27(24,25)15-5-2-1-4-14(15)21-7-3-8-22(10-9-21)16(23)13-6-11-26-12-13/h1-2,4-6,11-12H,3,7-10H2
InChIKeySYCCBMLDSFBKGK-UHFFFAOYSA-N
XLogP3.39
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-fluorophenyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 17418431
1-[2-fluoro-6-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]phenyl]ethanone
CID 60521453
[4-(2-methylphenyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 18111082
(4-phenylpiperazin-1-yl)-thiophen-3-ylmethanone
CID 110695891
[4-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 138383229
thiophen-3-yl-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]-1,4-diazepan-1-yl]methanone
CID 124721676
4-acetyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 133442564
1-(4-methoxyphenyl)-4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepane
CID 55829603
1-[3-[4-(thiophene-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]ethanone
CID 137337558
(4-fluorophenyl)-[4-(thiophene-3-carbonyl)piperazin-1-yl]methanone
CID 36507181
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-thiophen-3-ylmethanone
CID 17485336
2,2-difluoro-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethanone
CID 103514904

Frequently Asked Questions

What is the IUPAC name of thiophen-3-yl-[4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of thiophen-3-yl-[4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]methanone (CID 60521376) is thiophen-3-yl-[4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for thiophen-3-yl-[4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for thiophen-3-yl-[4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]methanone is O=C(c1ccsc1)N1CCCN(c2ccccc2S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of thiophen-3-yl-[4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is SYCCBMLDSFBKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O3S2/c18-17(19,20)27(24,25)15-5-2-1-4-14(15)21-7-3-8-22(10-9-21)16(23)13-6-11-26-12-13/h1-2,4-6,11-12H,3,7-10H2.
What are the key properties of thiophen-3-yl-[4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]methanone?
thiophen-3-yl-[4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 418.46 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-3-yl-[4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 60521376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).