2-[1-(1,4-diazepan-1-yl)propyl]-1,3-thiazole

C11H19N3S — CID 64948646

IUPAC2-[1-(1,4-diazepan-1-yl)propyl]-1,3-thiazole
SMILESCCC(c1nccs1)N1CCCNCC1
InChIInChI=1S/C11H19N3S/c1-2-10(11-13-6-9-15-11)14-7-3-4-12-5-8-14/h6,9-10,12H,2-5,7-8H2,1H3
InChIKeyVNDPLCGQEKHPLH-UHFFFAOYSA-N
MW225.36 g/mol
LogP1.89
Rot. Bonds3

About 2-[1-(1,4-diazepan-1-yl)propyl]-1,3-thiazole

2-[1-(1,4-diazepan-1-yl)propyl]-1,3-thiazole (PubChem CID 64948646) has the molecular formula C11H19N3S and a molecular weight of 225.36 g/mol. Its IUPAC name is 2-[1-(1,4-diazepan-1-yl)propyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(1,4-diazepan-1-yl)propyl]-1,3-thiazole
PubChem CID64948646
Molecular FormulaC11H19N3S
Molecular Weight225.36 g/mol
Exact Mass225.13
IUPAC Name2-[1-(1,4-diazepan-1-yl)propyl]-1,3-thiazole
SMILESCCC(c1nccs1)N1CCCNCC1
InChIInChI=1S/C11H19N3S/c1-2-10(11-13-6-9-15-11)14-7-3-4-12-5-8-14/h6,9-10,12H,2-5,7-8H2,1H3
InChIKeyVNDPLCGQEKHPLH-UHFFFAOYSA-N
XLogP1.89
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3-ethyl-3-methyl-1,4-diazepan-1-yl)propyl]-1,3-thiazole
CID 64951418
1-(1-pyridin-4-ylpropyl)-1,4-diazepane
CID 3349010
2-[1-(2-propan-2-ylpiperazin-1-yl)propyl]-1,3-thiazole
CID 64932330
1-[(1S)-1-(3-methylthiophen-2-yl)propyl]piperazine;dihydrochloride
CID 171276189
1-[1-(3,4-dichlorophenyl)propyl]-1,4-diazepane
CID 3802587
2-[phenyl(piperazin-1-yl)methyl]-1,3-thiazole;hydrochloride
CID 171137903
4-phenyl-2-(1-piperazin-1-ylpropyl)-1,3-thiazole
CID 63342212
1-[1-(2,5-difluorophenyl)propyl]-1,4-diazepane
CID 82298844
2-[1-(3,3-diethylpiperazin-1-yl)ethyl]-1,3-thiazole
CID 64953645
2-[1-(2-ethylpiperazin-1-yl)ethyl]-1,3-thiazole
CID 64932333
1-[(1R)-1-(4-bromothiophen-2-yl)propyl]piperazine
CID 95490471
1-[(1S)-1-thiophen-3-ylpropyl]piperazine
CID 131188138

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,4-diazepan-1-yl)propyl]-1,3-thiazole?
The IUPAC name of 2-[1-(1,4-diazepan-1-yl)propyl]-1,3-thiazole (CID 64948646) is 2-[1-(1,4-diazepan-1-yl)propyl]-1,3-thiazole.
What is the SMILES notation for 2-[1-(1,4-diazepan-1-yl)propyl]-1,3-thiazole?
The canonical SMILES for 2-[1-(1,4-diazepan-1-yl)propyl]-1,3-thiazole is CCC(c1nccs1)N1CCCNCC1.
What is the InChIKey of 2-[1-(1,4-diazepan-1-yl)propyl]-1,3-thiazole?
The InChIKey is VNDPLCGQEKHPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3S/c1-2-10(11-13-6-9-15-11)14-7-3-4-12-5-8-14/h6,9-10,12H,2-5,7-8H2,1H3.
What are the key properties of 2-[1-(1,4-diazepan-1-yl)propyl]-1,3-thiazole?
2-[1-(1,4-diazepan-1-yl)propyl]-1,3-thiazole has a molecular weight of 225.36 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,4-diazepan-1-yl)propyl]-1,3-thiazole is sourced from PubChem (CID 64948646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).