1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone

C20H20FN3O3S3 — CID 31794244

IUPAC1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-c2ccsc2)n1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H20FN3O3S3/c21-16-2-4-18(5-3-16)30(26,27)24-8-1-7-23(9-10-24)19(25)12-17-14-29-20(22-17)15-6-11-28-13-15/h2-6,11,13-14H,1,7-10,12H2
InChIKeyQEJMJRJZIIPTLI-UHFFFAOYSA-N
MW465.60 g/mol
LogP3.48
Rot. Bonds5

About 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone

1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone (PubChem CID 31794244) has the molecular formula C20H20FN3O3S3 and a molecular weight of 465.60 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
PubChem CID31794244
Molecular FormulaC20H20FN3O3S3
Molecular Weight465.60 g/mol
Exact Mass465.07
IUPAC Name1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-c2ccsc2)n1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H20FN3O3S3/c21-16-2-4-18(5-3-16)30(26,27)24-8-1-7-23(9-10-24)19(25)12-17-14-29-20(22-17)15-6-11-28-13-15/h2-6,11,13-14H,1,7-10,12H2
InChIKeyQEJMJRJZIIPTLI-UHFFFAOYSA-N
XLogP3.48
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
CID 31794170
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone
CID 4820511
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 30474573
1-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-5-one
CID 62047463
2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 156906193
1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
CID 46470794
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 26766188
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 119696003
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 17491465
N-methyl-4-[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonylbenzamide
CID 24656783
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797246
1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 31561374

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone (CID 31794244) is 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone is O=C(Cc1csc(-c2ccsc2)n1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone?
The InChIKey is QEJMJRJZIIPTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S3/c21-16-2-4-18(5-3-16)30(26,27)24-8-1-7-23(9-10-24)19(25)12-17-14-29-20(22-17)15-6-11-28-13-15/h2-6,11,13-14H,1,7-10,12H2.
What are the key properties of 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone?
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone has a molecular weight of 465.60 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 31794244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).