4-(1,4-diazepan-1-ylmethyl)-1,3-thiazole

C9H15N3S — CID 28781833

IUPAC4-(1,4-diazepan-1-ylmethyl)-1,3-thiazole
SMILESc1nc(CN2CCCNCC2)cs1
InChIInChI=1S/C9H15N3S/c1-2-10-3-5-12(4-1)6-9-7-13-8-11-9/h7-8,10H,1-6H2
InChIKeyUQJQXOABQSIGCG-UHFFFAOYSA-N
MW197.31 g/mol
LogP0.94
Rot. Bonds2

About 4-(1,4-diazepan-1-ylmethyl)-1,3-thiazole

4-(1,4-diazepan-1-ylmethyl)-1,3-thiazole (PubChem CID 28781833) has the molecular formula C9H15N3S and a molecular weight of 197.31 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-ylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(1,4-diazepan-1-ylmethyl)-1,3-thiazole
PubChem CID28781833
Molecular FormulaC9H15N3S
Molecular Weight197.31 g/mol
Exact Mass197.10
IUPAC Name4-(1,4-diazepan-1-ylmethyl)-1,3-thiazole
SMILESc1nc(CN2CCCNCC2)cs1
InChIInChI=1S/C9H15N3S/c1-2-10-3-5-12(4-1)6-9-7-13-8-11-9/h7-8,10H,1-6H2
InChIKeyUQJQXOABQSIGCG-UHFFFAOYSA-N
XLogP0.94
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepan-1-ylmethyl)-1,3-thiazole?
The IUPAC name of 4-(1,4-diazepan-1-ylmethyl)-1,3-thiazole (CID 28781833) is 4-(1,4-diazepan-1-ylmethyl)-1,3-thiazole.
What is the SMILES notation for 4-(1,4-diazepan-1-ylmethyl)-1,3-thiazole?
The canonical SMILES for 4-(1,4-diazepan-1-ylmethyl)-1,3-thiazole is c1nc(CN2CCCNCC2)cs1.
What is the InChIKey of 4-(1,4-diazepan-1-ylmethyl)-1,3-thiazole?
The InChIKey is UQJQXOABQSIGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S/c1-2-10-3-5-12(4-1)6-9-7-13-8-11-9/h7-8,10H,1-6H2.
What are the key properties of 4-(1,4-diazepan-1-ylmethyl)-1,3-thiazole?
4-(1,4-diazepan-1-ylmethyl)-1,3-thiazole has a molecular weight of 197.31 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepan-1-ylmethyl)-1,3-thiazole is sourced from PubChem (CID 28781833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).