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

C21H21FN4O3S2 — CID 31794170

IUPAC1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-c2ccccn2)n1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H21FN4O3S2/c22-16-5-7-18(8-6-16)31(28,29)26-11-3-10-25(12-13-26)20(27)14-17-15-30-21(24-17)19-4-1-2-9-23-19/h1-2,4-9,15H,3,10-14H2
InChIKeyWCPKWHWLISOQAI-UHFFFAOYSA-N
MW460.56 g/mol
LogP2.81
Rot. Bonds5

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

1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone (PubChem CID 31794170) has the molecular formula C21H21FN4O3S2 and a molecular weight of 460.56 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
PubChem CID31794170
Molecular FormulaC21H21FN4O3S2
Molecular Weight460.56 g/mol
Exact Mass460.10
IUPAC Name1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-c2ccccn2)n1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H21FN4O3S2/c22-16-5-7-18(8-6-16)31(28,29)26-11-3-10-25(12-13-26)20(27)14-17-15-30-21(24-17)19-4-1-2-9-23-19/h1-2,4-9,15H,3,10-14H2
InChIKeyWCPKWHWLISOQAI-UHFFFAOYSA-N
XLogP2.81
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 52.81
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-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
CID 31794244
1-morpholin-4-yl-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
CID 33236750
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 30474573
2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16593943
2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 156906193
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-pyrazol-1-ylethanone
CID 99163816
1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
CID 56537169
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
CID 27049046
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 119696003
N-(2-chlorophenyl)-2-[4-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]acetamide
CID 27860643
1-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
CID 122141584
1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
CID 51269760

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone (CID 31794170) is 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(2-pyridin-2-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-pyridin-2-yl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone is O=C(Cc1csc(-c2ccccn2)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-pyridin-2-yl-1,3-thiazol-4-yl)ethanone?
The InChIKey is WCPKWHWLISOQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S2/c22-16-5-7-18(8-6-16)31(28,29)26-11-3-10-25(12-13-26)20(27)14-17-15-30-21(24-17)19-4-1-2-9-23-19/h1-2,4-9,15H,3,10-14H2.
What are the key properties of 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone?
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone has a molecular weight of 460.56 g/mol, XLogP of 2.81, 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-pyridin-2-yl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 31794170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).