4-[5-(1-aminoethyl)-1,3-thiazol-2-yl]-1,4-diazepan-2-one

C10H16N4OS — CID 65366601

IUPAC4-[5-(1-aminoethyl)-1,3-thiazol-2-yl]-1,4-diazepan-2-one
SMILESCC(N)c1cnc(N2CCCNC(=O)C2)s1
InChIInChI=1S/C10H16N4OS/c1-7(11)8-5-13-10(16-8)14-4-2-3-12-9(15)6-14/h5,7H,2-4,6,11H2,1H3,(H,12,15)
InChIKeyLIYCWSBSCXIJAQ-UHFFFAOYSA-N
MW240.33 g/mol
LogP0.49
Rot. Bonds2

About 4-[5-(1-aminoethyl)-1,3-thiazol-2-yl]-1,4-diazepan-2-one

4-[5-(1-aminoethyl)-1,3-thiazol-2-yl]-1,4-diazepan-2-one (PubChem CID 65366601) has the molecular formula C10H16N4OS and a molecular weight of 240.33 g/mol. Its IUPAC name is 4-[5-(1-aminoethyl)-1,3-thiazol-2-yl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[5-(1-aminoethyl)-1,3-thiazol-2-yl]-1,4-diazepan-2-one
PubChem CID65366601
Molecular FormulaC10H16N4OS
Molecular Weight240.33 g/mol
Exact Mass240.10
IUPAC Name4-[5-(1-aminoethyl)-1,3-thiazol-2-yl]-1,4-diazepan-2-one
SMILESCC(N)c1cnc(N2CCCNC(=O)C2)s1
InChIInChI=1S/C10H16N4OS/c1-7(11)8-5-13-10(16-8)14-4-2-3-12-9(15)6-14/h5,7H,2-4,6,11H2,1H3,(H,12,15)
InChIKeyLIYCWSBSCXIJAQ-UHFFFAOYSA-N
XLogP0.49
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-aminoethyl)-1,3-thiazol-2-yl]-1,4-diazepan-2-one?
The IUPAC name of 4-[5-(1-aminoethyl)-1,3-thiazol-2-yl]-1,4-diazepan-2-one (CID 65366601) is 4-[5-(1-aminoethyl)-1,3-thiazol-2-yl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[5-(1-aminoethyl)-1,3-thiazol-2-yl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[5-(1-aminoethyl)-1,3-thiazol-2-yl]-1,4-diazepan-2-one is CC(N)c1cnc(N2CCCNC(=O)C2)s1.
What is the InChIKey of 4-[5-(1-aminoethyl)-1,3-thiazol-2-yl]-1,4-diazepan-2-one?
The InChIKey is LIYCWSBSCXIJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4OS/c1-7(11)8-5-13-10(16-8)14-4-2-3-12-9(15)6-14/h5,7H,2-4,6,11H2,1H3,(H,12,15).
What are the key properties of 4-[5-(1-aminoethyl)-1,3-thiazol-2-yl]-1,4-diazepan-2-one?
4-[5-(1-aminoethyl)-1,3-thiazol-2-yl]-1,4-diazepan-2-one has a molecular weight of 240.33 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-aminoethyl)-1,3-thiazol-2-yl]-1,4-diazepan-2-one is sourced from PubChem (CID 65366601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).