(2-phenylsulfanyl-3-pyridinyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone

C19H20F3N3OS — CID 55850271

IUPAC(2-phenylsulfanyl-3-pyridinyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccnc1Sc1ccccc1)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C19H20F3N3OS/c20-19(21,22)14-24-10-5-11-25(13-12-24)18(26)16-8-4-9-23-17(16)27-15-6-2-1-3-7-15/h1-4,6-9H,5,10-14H2
InChIKeyZXIHSMNALXWZOZ-UHFFFAOYSA-N
MW395.45 g/mol
LogP3.94
Rot. Bonds4

About (2-phenylsulfanyl-3-pyridinyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone

(2-phenylsulfanyl-3-pyridinyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 55850271) has the molecular formula C19H20F3N3OS and a molecular weight of 395.45 g/mol. Its IUPAC name is (2-phenylsulfanyl-3-pyridinyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-phenylsulfanyl-3-pyridinyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
PubChem CID55850271
Molecular FormulaC19H20F3N3OS
Molecular Weight395.45 g/mol
Exact Mass395.13
IUPAC Name(2-phenylsulfanyl-3-pyridinyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccnc1Sc1ccccc1)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C19H20F3N3OS/c20-19(21,22)14-24-10-5-11-25(13-12-24)18(26)16-8-4-9-23-17(16)27-15-6-2-1-3-7-15/h1-4,6-9H,5,10-14H2
InChIKeyZXIHSMNALXWZOZ-UHFFFAOYSA-N
XLogP3.94
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-phenylsulfanyl-3-pyridinyl)-pyrrolidin-1-ylmethanone
CID 78774467
N-(2,6-diethylphenyl)-2-[4-(2-phenylsulfanylpyridine-3-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 3333788
[4-(2-methylsulfonylethyl)piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone
CID 56533625
[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone
CID 55546321
2-phenylsulfanyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 55532652
2-phenylsulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]pyridine-3-carboxamide
CID 18153772
(2-oxo-2-piperidin-1-ylethyl) 2-phenylsulfanylpyridine-3-carboxylate
CID 16515105
[2-(5-chlorothiophen-2-yl)quinolin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55850525
(2-bromo-3-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 171921460
2-amino-2-phenyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119844271
[2-[(R)-ethylsulfinyl]phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 125143406
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55644298

Frequently Asked Questions

What is the IUPAC name of (2-phenylsulfanyl-3-pyridinyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-phenylsulfanyl-3-pyridinyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone (CID 55850271) is (2-phenylsulfanyl-3-pyridinyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-phenylsulfanyl-3-pyridinyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-phenylsulfanyl-3-pyridinyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone is O=C(c1cccnc1Sc1ccccc1)N1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of (2-phenylsulfanyl-3-pyridinyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is ZXIHSMNALXWZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3OS/c20-19(21,22)14-24-10-5-11-25(13-12-24)18(26)16-8-4-9-23-17(16)27-15-6-2-1-3-7-15/h1-4,6-9H,5,10-14H2.
What are the key properties of (2-phenylsulfanyl-3-pyridinyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
(2-phenylsulfanyl-3-pyridinyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 395.45 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylsulfanyl-3-pyridinyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55850271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).