1-(azepan-1-yl)-2-[(3-thiophen-2-yl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]ethanone

C17H18N4OS3 — CID 1453107

IUPAC1-(azepan-1-yl)-2-[(3-thiophen-2-yl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]ethanone
SMILESO=C(CSc1ncnc2c(-c3cccs3)nsc12)N1CCCCCC1
InChIInChI=1S/C17H18N4OS3/c22-13(21-7-3-1-2-4-8-21)10-24-17-16-15(18-11-19-17)14(20-25-16)12-6-5-9-23-12/h5-6,9,11H,1-4,7-8,10H2
InChIKeySQELKFGREWWFSV-UHFFFAOYSA-N
MW390.56 g/mol
LogP4.31
Rot. Bonds4

About 1-(azepan-1-yl)-2-[(3-thiophen-2-yl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]ethanone

1-(azepan-1-yl)-2-[(3-thiophen-2-yl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]ethanone (PubChem CID 1453107) has the molecular formula C17H18N4OS3 and a molecular weight of 390.56 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(3-thiophen-2-yl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(3-thiophen-2-yl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]ethanone
PubChem CID1453107
Molecular FormulaC17H18N4OS3
Molecular Weight390.56 g/mol
Exact Mass390.06
IUPAC Name1-(azepan-1-yl)-2-[(3-thiophen-2-yl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]ethanone
SMILESO=C(CSc1ncnc2c(-c3cccs3)nsc12)N1CCCCCC1
InChIInChI=1S/C17H18N4OS3/c22-13(21-7-3-1-2-4-8-21)10-24-17-16-15(18-11-19-17)14(20-25-16)12-6-5-9-23-12/h5-6,9,11H,1-4,7-8,10H2
InChIKeySQELKFGREWWFSV-UHFFFAOYSA-N
XLogP4.31
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(3-thiophen-2-yl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[(3-thiophen-2-yl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]ethanone (CID 1453107) is 1-(azepan-1-yl)-2-[(3-thiophen-2-yl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(3-thiophen-2-yl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[(3-thiophen-2-yl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]ethanone is O=C(CSc1ncnc2c(-c3cccs3)nsc12)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[(3-thiophen-2-yl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]ethanone?
The InChIKey is SQELKFGREWWFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS3/c22-13(21-7-3-1-2-4-8-21)10-24-17-16-15(18-11-19-17)14(20-25-16)12-6-5-9-23-12/h5-6,9,11H,1-4,7-8,10H2.
What are the key properties of 1-(azepan-1-yl)-2-[(3-thiophen-2-yl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]ethanone?
1-(azepan-1-yl)-2-[(3-thiophen-2-yl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]ethanone has a molecular weight of 390.56 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[(3-thiophen-2-yl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]ethanone is sourced from PubChem (CID 1453107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).