(7-thiophen-2-yl-1,4-thiazepan-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone

C16H15F3N2OS2 — CID 90632884

IUPAC(7-thiophen-2-yl-1,4-thiazepan-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)nc1)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C16H15F3N2OS2/c17-16(18,19)14-4-3-11(10-20-14)15(22)21-6-5-13(24-9-7-21)12-2-1-8-23-12/h1-4,8,10,13H,5-7,9H2
InChIKeyAFIPIZUEEREXCT-UHFFFAOYSA-N
MW372.44 g/mol
LogP4.48
Rot. Bonds2

About (7-thiophen-2-yl-1,4-thiazepan-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone

(7-thiophen-2-yl-1,4-thiazepan-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 90632884) has the molecular formula C16H15F3N2OS2 and a molecular weight of 372.44 g/mol. Its IUPAC name is (7-thiophen-2-yl-1,4-thiazepan-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name(7-thiophen-2-yl-1,4-thiazepan-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID90632884
Molecular FormulaC16H15F3N2OS2
Molecular Weight372.44 g/mol
Exact Mass372.06
IUPAC Name(7-thiophen-2-yl-1,4-thiazepan-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)nc1)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C16H15F3N2OS2/c17-16(18,19)14-4-3-11(10-20-14)15(22)21-6-5-13(24-9-7-21)12-2-1-8-23-12/h1-4,8,10,13H,5-7,9H2
InChIKeyAFIPIZUEEREXCT-UHFFFAOYSA-N
XLogP4.48
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7-thiophen-2-yl-1,4-thiazepan-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of (7-thiophen-2-yl-1,4-thiazepan-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 90632884) is (7-thiophen-2-yl-1,4-thiazepan-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for (7-thiophen-2-yl-1,4-thiazepan-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for (7-thiophen-2-yl-1,4-thiazepan-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone is O=C(c1ccc(C(F)(F)F)nc1)N1CCSC(c2cccs2)CC1.
What is the InChIKey of (7-thiophen-2-yl-1,4-thiazepan-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is AFIPIZUEEREXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2OS2/c17-16(18,19)14-4-3-11(10-20-14)15(22)21-6-5-13(24-9-7-21)12-2-1-8-23-12/h1-4,8,10,13H,5-7,9H2.
What are the key properties of (7-thiophen-2-yl-1,4-thiazepan-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone?
(7-thiophen-2-yl-1,4-thiazepan-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 372.44 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-thiophen-2-yl-1,4-thiazepan-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 90632884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).