[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-[4-(trifluoromethoxy)phenyl]methanone

C19H25F3N2O2S — CID 90568960

IUPAC[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)(F)F)cc1)N1CCCSCC1CN1CCCCC1
InChIInChI=1S/C19H25F3N2O2S/c20-19(21,22)26-17-7-5-15(6-8-17)18(25)24-11-4-12-27-14-16(24)13-23-9-2-1-3-10-23/h5-8,16H,1-4,9-14H2
InChIKeyWTUMYYLFAKGLPT-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.02
Rot. Bonds4

About [3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-[4-(trifluoromethoxy)phenyl]methanone

[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 90568960) has the molecular formula C19H25F3N2O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is [3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-[4-(trifluoromethoxy)phenyl]methanone
PubChem CID90568960
Molecular FormulaC19H25F3N2O2S
Molecular Weight402.48 g/mol
Exact Mass402.16
IUPAC Name[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)(F)F)cc1)N1CCCSCC1CN1CCCCC1
InChIInChI=1S/C19H25F3N2O2S/c20-19(21,22)26-17-7-5-15(6-8-17)18(25)24-11-4-12-27-14-16(24)13-23-9-2-1-3-10-23/h5-8,16H,1-4,9-14H2
InChIKeyWTUMYYLFAKGLPT-UHFFFAOYSA-N
XLogP4.02
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568787
(4-tert-butylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97041155
(2-phenoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568740
(2,6-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568447
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-phenoxy-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568472
(2-iodophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568446
2-(4-chlorophenoxy)-1-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 97038535
naphthalen-1-yl-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568465
[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 90568096
[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(4,4,4-trifluorobutoxy)phenyl]methanone
CID 11960424

Frequently Asked Questions

What is the IUPAC name of [3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-[4-(trifluoromethoxy)phenyl]methanone (CID 90568960) is [3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-[4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-[4-(trifluoromethoxy)phenyl]methanone is O=C(c1ccc(OC(F)(F)F)cc1)N1CCCSCC1CN1CCCCC1.
What is the InChIKey of [3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is WTUMYYLFAKGLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O2S/c20-19(21,22)26-17-7-5-15(6-8-17)18(25)24-11-4-12-27-14-16(24)13-23-9-2-1-3-10-23/h5-8,16H,1-4,9-14H2.
What are the key properties of [3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-[4-(trifluoromethoxy)phenyl]methanone?
[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 402.48 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 90568960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).