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

C14H21N5OS — CID 63004335

IUPAC1-[5-(propylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,4-diazepan-5-one
SMILESCCCNCc1c(N2CCNC(=O)CC2)nc2sccn12
InChIInChI=1S/C14H21N5OS/c1-2-4-15-10-11-13(17-14-19(11)8-9-21-14)18-6-3-12(20)16-5-7-18/h8-9,15H,2-7,10H2,1H3,(H,16,20)
InChIKeyFIWHDBKUZJOPJX-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.22
Rot. Bonds5

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

1-[5-(propylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,4-diazepan-5-one (PubChem CID 63004335) has the molecular formula C14H21N5OS and a molecular weight of 307.42 g/mol. Its IUPAC name is 1-[5-(propylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[5-(propylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,4-diazepan-5-one
PubChem CID63004335
Molecular FormulaC14H21N5OS
Molecular Weight307.42 g/mol
Exact Mass307.15
IUPAC Name1-[5-(propylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,4-diazepan-5-one
SMILESCCCNCc1c(N2CCNC(=O)CC2)nc2sccn12
InChIInChI=1S/C14H21N5OS/c1-2-4-15-10-11-13(17-14-19(11)8-9-21-14)18-6-3-12(20)16-5-7-18/h8-9,15H,2-7,10H2,1H3,(H,16,20)
InChIKeyFIWHDBKUZJOPJX-UHFFFAOYSA-N
XLogP1.22
TPSA61.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(propylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-[5-(propylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,4-diazepan-5-one (CID 63004335) is 1-[5-(propylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[5-(propylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[5-(propylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,4-diazepan-5-one is CCCNCc1c(N2CCNC(=O)CC2)nc2sccn12.
What is the InChIKey of 1-[5-(propylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,4-diazepan-5-one?
The InChIKey is FIWHDBKUZJOPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5OS/c1-2-4-15-10-11-13(17-14-19(11)8-9-21-14)18-6-3-12(20)16-5-7-18/h8-9,15H,2-7,10H2,1H3,(H,16,20).
What are the key properties of 1-[5-(propylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,4-diazepan-5-one?
1-[5-(propylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,4-diazepan-5-one has a molecular weight of 307.42 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(propylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 63004335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).