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

C17H19F2N3OS2 — CID 90631760

IUPAC[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-propylthiadiazol-5-yl)methanone
SMILESCCCc1nnsc1C(=O)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H19F2N3OS2/c1-2-3-14-16(25-21-20-14)17(23)22-7-6-15(24-9-8-22)12-10-11(18)4-5-13(12)19/h4-5,10,15H,2-3,6-9H2,1H3
InChIKeyJXSGYMJPBKQGSW-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.09
Rot. Bonds4

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

[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-propylthiadiazol-5-yl)methanone (PubChem CID 90631760) has the molecular formula C17H19F2N3OS2 and a molecular weight of 383.49 g/mol. Its IUPAC name is [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-propylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-propylthiadiazol-5-yl)methanone
PubChem CID90631760
Molecular FormulaC17H19F2N3OS2
Molecular Weight383.49 g/mol
Exact Mass383.09
IUPAC Name[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-propylthiadiazol-5-yl)methanone
SMILESCCCc1nnsc1C(=O)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H19F2N3OS2/c1-2-3-14-16(25-21-20-14)17(23)22-7-6-15(24-9-8-22)12-10-11(18)4-5-13(12)19/h4-5,10,15H,2-3,6-9H2,1H3
InChIKeyJXSGYMJPBKQGSW-UHFFFAOYSA-N
XLogP4.09
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(diethylamino)phenyl]-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90631842
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-ethoxyphenyl)methanone
CID 90631641
[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]-pyridin-2-ylmethanone
CID 90631750
[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
4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]benzonitrile
CID 90631757
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(4-methoxyphenoxy)ethanone
CID 90631676
2-cyclohexyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631618
[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-(4-propylthiadiazol-5-yl)methanone
CID 71808797
(4-chloropiperidin-1-yl)-(4-propylthiadiazol-5-yl)methanone
CID 65207991

Frequently Asked Questions

What is the IUPAC name of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-propylthiadiazol-5-yl)methanone?
The IUPAC name of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-propylthiadiazol-5-yl)methanone (CID 90631760) is [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-propylthiadiazol-5-yl)methanone.
What is the SMILES notation for [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-propylthiadiazol-5-yl)methanone?
The canonical SMILES for [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-propylthiadiazol-5-yl)methanone is CCCc1nnsc1C(=O)N1CCSC(c2cc(F)ccc2F)CC1.
What is the InChIKey of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-propylthiadiazol-5-yl)methanone?
The InChIKey is JXSGYMJPBKQGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3OS2/c1-2-3-14-16(25-21-20-14)17(23)22-7-6-15(24-9-8-22)12-10-11(18)4-5-13(12)19/h4-5,10,15H,2-3,6-9H2,1H3.
What are the key properties of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-propylthiadiazol-5-yl)methanone?
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-propylthiadiazol-5-yl)methanone has a molecular weight of 383.49 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-propylthiadiazol-5-yl)methanone is sourced from PubChem (CID 90631760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).