[4-(diethylamino)phenyl]-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone

C22H26F2N2OS — CID 90631842

IUPAC[4-(diethylamino)phenyl]-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone
SMILESCCN(CC)c1ccc(C(=O)N2CCSC(c3cc(F)ccc3F)CC2)cc1
InChIInChI=1S/C22H26F2N2OS/c1-3-25(4-2)18-8-5-16(6-9-18)22(27)26-12-11-21(28-14-13-26)19-15-17(23)7-10-20(19)24/h5-10,15,21H,3-4,11-14H2,1-2H3
InChIKeyQMVQXDFDHKHWGB-UHFFFAOYSA-N
MW404.53 g/mol
LogP5.13
Rot. Bonds5

About [4-(diethylamino)phenyl]-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone

[4-(diethylamino)phenyl]-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone (PubChem CID 90631842) has the molecular formula C22H26F2N2OS and a molecular weight of 404.53 g/mol. Its IUPAC name is [4-(diethylamino)phenyl]-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name[4-(diethylamino)phenyl]-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone
PubChem CID90631842
Molecular FormulaC22H26F2N2OS
Molecular Weight404.53 g/mol
Exact Mass404.17
IUPAC Name[4-(diethylamino)phenyl]-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone
SMILESCCN(CC)c1ccc(C(=O)N2CCSC(c3cc(F)ccc3F)CC2)cc1
InChIInChI=1S/C22H26F2N2OS/c1-3-25(4-2)18-8-5-16(6-9-18)22(27)26-12-11-21(28-14-13-26)19-15-17(23)7-10-20(19)24/h5-10,15,21H,3-4,11-14H2,1-2H3
InChIKeyQMVQXDFDHKHWGB-UHFFFAOYSA-N
XLogP5.13
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-ethoxyphenyl)methanone
CID 90631641
4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]benzonitrile
CID 90631757
5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one
CID 90631563
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-propylthiadiazol-5-yl)methanone
CID 90631760
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(1H-indol-6-yl)methanone
CID 90631778
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(2-ethoxyphenyl)methanone
CID 90631640
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-3,3-dimethylbutan-1-one
CID 90631613
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
CID 90631702
2-cyclopentyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631623
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone
CID 90631750
2-cyclohexyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631618
[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 100741192

Frequently Asked Questions

What is the IUPAC name of [4-(diethylamino)phenyl]-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of [4-(diethylamino)phenyl]-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone (CID 90631842) is [4-(diethylamino)phenyl]-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for [4-(diethylamino)phenyl]-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for [4-(diethylamino)phenyl]-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone is CCN(CC)c1ccc(C(=O)N2CCSC(c3cc(F)ccc3F)CC2)cc1.
What is the InChIKey of [4-(diethylamino)phenyl]-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is QMVQXDFDHKHWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2OS/c1-3-25(4-2)18-8-5-16(6-9-18)22(27)26-12-11-21(28-14-13-26)19-15-17(23)7-10-20(19)24/h5-10,15,21H,3-4,11-14H2,1-2H3.
What are the key properties of [4-(diethylamino)phenyl]-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone?
[4-(diethylamino)phenyl]-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 404.53 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diethylamino)phenyl]-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 90631842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).