[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone

C22H22FN3O4S2 — CID 24552260

IUPAC[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCc2cscn2)cc1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H22FN3O4S2/c23-18-4-8-21(9-5-18)32(28,29)26-11-1-10-25(12-13-26)22(27)17-2-6-20(7-3-17)30-14-19-15-31-16-24-19/h2-9,15-16H,1,10-14H2
InChIKeyMYTPRFKRFSBTHW-UHFFFAOYSA-N
MW475.57 g/mol
LogP3.40
Rot. Bonds6

About [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone

[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone (PubChem CID 24552260) has the molecular formula C22H22FN3O4S2 and a molecular weight of 475.57 g/mol. Its IUPAC name is [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
PubChem CID24552260
Molecular FormulaC22H22FN3O4S2
Molecular Weight475.57 g/mol
Exact Mass475.10
IUPAC Name[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCc2cscn2)cc1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H22FN3O4S2/c23-18-4-8-21(9-5-18)32(28,29)26-11-1-10-25(12-13-26)22(27)17-2-6-20(7-3-17)30-14-19-15-31-16-24-19/h2-9,15-16H,1,10-14H2
InChIKeyMYTPRFKRFSBTHW-UHFFFAOYSA-N
XLogP3.40
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone with MolForge

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Related Compounds

2-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]phenoxy]acetamide
CID 24552281
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[4-(aminomethyl)phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119274730
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(2H-tetrazol-5-yl)phenyl]methanone
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[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
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(4-butoxyphenyl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 33050314
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone
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[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[5-(phenoxymethyl)furan-2-yl]methanone
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[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 110646184
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone
CID 55825618
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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone?
The IUPAC name of [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone (CID 24552260) is [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone.
What is the SMILES notation for [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone?
The canonical SMILES for [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone is O=C(c1ccc(OCc2cscn2)cc1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone?
The InChIKey is MYTPRFKRFSBTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4S2/c23-18-4-8-21(9-5-18)32(28,29)26-11-1-10-25(12-13-26)22(27)17-2-6-20(7-3-17)30-14-19-15-31-16-24-19/h2-9,15-16H,1,10-14H2.
What are the key properties of [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone?
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone has a molecular weight of 475.57 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone is sourced from PubChem (CID 24552260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).