(2,6-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone

C17H22F2N2OS — CID 90568447

IUPAC(2,6-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1c(F)cccc1F)N1CCCSCC1CN1CCCC1
InChIInChI=1S/C17H22F2N2OS/c18-14-5-3-6-15(19)16(14)17(22)21-9-4-10-23-12-13(21)11-20-7-1-2-8-20/h3,5-6,13H,1-2,4,7-12H2
InChIKeyBBTJUPHAOKTYDE-UHFFFAOYSA-N
MW340.44 g/mol
LogP3.01
Rot. Bonds3

About (2,6-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone

(2,6-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone (PubChem CID 90568447) has the molecular formula C17H22F2N2OS and a molecular weight of 340.44 g/mol. Its IUPAC name is (2,6-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(2,6-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
PubChem CID90568447
Molecular FormulaC17H22F2N2OS
Molecular Weight340.44 g/mol
Exact Mass340.14
IUPAC Name(2,6-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1c(F)cccc1F)N1CCCSCC1CN1CCCC1
InChIInChI=1S/C17H22F2N2OS/c18-14-5-3-6-15(19)16(14)17(22)21-9-4-10-23-12-13(21)11-20-7-1-2-8-20/h3,5-6,13H,1-2,4,7-12H2
InChIKeyBBTJUPHAOKTYDE-UHFFFAOYSA-N
XLogP3.01
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

naphthalen-1-yl-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568465
(2-iodophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568446
furan-2-yl-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568873
(2-bromophenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568806
(2-phenoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568740
(4-methoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568787
[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 90568960
2-phenoxy-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568472
[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone
CID 90568921
(5-bromo-2-chlorophenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568815
(3S)-N-(2-fluorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 97105395
2-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethyl]isoindole-1,3-dione
CID 90568542

Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (2,6-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone (CID 90568447) is (2,6-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (2,6-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (2,6-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone is O=C(c1c(F)cccc1F)N1CCCSCC1CN1CCCC1.
What is the InChIKey of (2,6-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is BBTJUPHAOKTYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2OS/c18-14-5-3-6-15(19)16(14)17(22)21-9-4-10-23-12-13(21)11-20-7-1-2-8-20/h3,5-6,13H,1-2,4,7-12H2.
What are the key properties of (2,6-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
(2,6-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 340.44 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 90568447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).