3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylamino]azepan-2-one

C14H17N3OS2 — CID 47614957

IUPAC3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylamino]azepan-2-one
SMILESO=C1NCCCCC1NCc1csc(-c2ccsc2)n1
InChIInChI=1S/C14H17N3OS2/c18-13-12(3-1-2-5-15-13)16-7-11-9-20-14(17-11)10-4-6-19-8-10/h4,6,8-9,12,16H,1-3,5,7H2,(H,15,18)
InChIKeyXPWFOHSMJAIEMJ-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.63
Rot. Bonds4

About 3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylamino]azepan-2-one

3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylamino]azepan-2-one (PubChem CID 47614957) has the molecular formula C14H17N3OS2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylamino]azepan-2-one.

Molecular Properties

Compound Name3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylamino]azepan-2-one
PubChem CID47614957
Molecular FormulaC14H17N3OS2
Molecular Weight307.44 g/mol
Exact Mass307.08
IUPAC Name3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylamino]azepan-2-one
SMILESO=C1NCCCCC1NCc1csc(-c2ccsc2)n1
InChIInChI=1S/C14H17N3OS2/c18-13-12(3-1-2-5-15-13)16-7-11-9-20-14(17-11)10-4-6-19-8-10/h4,6,8-9,12,16H,1-3,5,7H2,(H,15,18)
InChIKeyXPWFOHSMJAIEMJ-UHFFFAOYSA-N
XLogP2.63
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylamino]azepan-2-one?
The IUPAC name of 3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylamino]azepan-2-one (CID 47614957) is 3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylamino]azepan-2-one.
What is the SMILES notation for 3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylamino]azepan-2-one?
The canonical SMILES for 3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylamino]azepan-2-one is O=C1NCCCCC1NCc1csc(-c2ccsc2)n1.
What is the InChIKey of 3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylamino]azepan-2-one?
The InChIKey is XPWFOHSMJAIEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS2/c18-13-12(3-1-2-5-15-13)16-7-11-9-20-14(17-11)10-4-6-19-8-10/h4,6,8-9,12,16H,1-3,5,7H2,(H,15,18).
What are the key properties of 3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylamino]azepan-2-one?
3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylamino]azepan-2-one has a molecular weight of 307.44 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylamino]azepan-2-one is sourced from PubChem (CID 47614957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).