2-(2-thiophen-3-yl-1,3-thiazol-4-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone

C16H18F3N3OS2 — CID 55685430

IUPAC2-(2-thiophen-3-yl-1,3-thiazol-4-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1csc(-c2ccsc2)n1)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C16H18F3N3OS2/c17-16(18,19)11-21-3-1-4-22(6-5-21)14(23)8-13-10-25-15(20-13)12-2-7-24-9-12/h2,7,9-10H,1,3-6,8,11H2
InChIKeyCXAVRRCBIQTOGZ-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.51
Rot. Bonds4

About 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone

2-(2-thiophen-3-yl-1,3-thiazol-4-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 55685430) has the molecular formula C16H18F3N3OS2 and a molecular weight of 389.47 g/mol. Its IUPAC name is 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-thiophen-3-yl-1,3-thiazol-4-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID55685430
Molecular FormulaC16H18F3N3OS2
Molecular Weight389.47 g/mol
Exact Mass389.08
IUPAC Name2-(2-thiophen-3-yl-1,3-thiazol-4-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1csc(-c2ccsc2)n1)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C16H18F3N3OS2/c17-16(18,19)11-21-3-1-4-22(6-5-21)14(23)8-13-10-25-15(20-13)12-2-7-24-9-12/h2,7,9-10H,1,3-6,8,11H2
InChIKeyCXAVRRCBIQTOGZ-UHFFFAOYSA-N
XLogP3.51
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone (CID 55685430) is 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone is O=C(Cc1csc(-c2ccsc2)n1)N1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is CXAVRRCBIQTOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3OS2/c17-16(18,19)11-21-3-1-4-22(6-5-21)14(23)8-13-10-25-15(20-13)12-2-7-24-9-12/h2,7,9-10H,1,3-6,8,11H2.
What are the key properties of 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone?
2-(2-thiophen-3-yl-1,3-thiazol-4-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 389.47 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 55685430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).