1-[5-(methylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,4-diazepan-5-one

C12H17N5OS — CID 63004495

IUPAC1-[5-(methylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,4-diazepan-5-one
SMILESCNCc1c(N2CCNC(=O)CC2)nc2sccn12
InChIInChI=1S/C12H17N5OS/c1-13-8-9-11(15-12-17(9)6-7-19-12)16-4-2-10(18)14-3-5-16/h6-7,13H,2-5,8H2,1H3,(H,14,18)
InChIKeyYHCLEBQKXUZGIO-UHFFFAOYSA-N
MW279.37 g/mol
LogP0.44
Rot. Bonds3

About 1-[5-(methylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,4-diazepan-5-one

1-[5-(methylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,4-diazepan-5-one (PubChem CID 63004495) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is 1-[5-(methylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[5-(methylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,4-diazepan-5-one
PubChem CID63004495
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC Name1-[5-(methylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,4-diazepan-5-one
SMILESCNCc1c(N2CCNC(=O)CC2)nc2sccn12
InChIInChI=1S/C12H17N5OS/c1-13-8-9-11(15-12-17(9)6-7-19-12)16-4-2-10(18)14-3-5-16/h6-7,13H,2-5,8H2,1H3,(H,14,18)
InChIKeyYHCLEBQKXUZGIO-UHFFFAOYSA-N
XLogP0.44
TPSA61.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(methylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-[5-(methylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,4-diazepan-5-one (CID 63004495) is 1-[5-(methylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[5-(methylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[5-(methylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,4-diazepan-5-one is CNCc1c(N2CCNC(=O)CC2)nc2sccn12.
What is the InChIKey of 1-[5-(methylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,4-diazepan-5-one?
The InChIKey is YHCLEBQKXUZGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-13-8-9-11(15-12-17(9)6-7-19-12)16-4-2-10(18)14-3-5-16/h6-7,13H,2-5,8H2,1H3,(H,14,18).
What are the key properties of 1-[5-(methylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,4-diazepan-5-one?
1-[5-(methylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,4-diazepan-5-one has a molecular weight of 279.37 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(methylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 63004495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).