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

C13H23N3S — CID 64950434

IUPAC2-[1-(3-ethyl-1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazole
SMILESCCC1CN(C(C)c2nc(C)cs2)CCCN1
InChIInChI=1S/C13H23N3S/c1-4-12-8-16(7-5-6-14-12)11(3)13-15-10(2)9-17-13/h9,11-12,14H,4-8H2,1-3H3
InChIKeyQJDCYFDAEDWRAP-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.59
Rot. Bonds3

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

2-[1-(3-ethyl-1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazole (PubChem CID 64950434) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is 2-[1-(3-ethyl-1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(3-ethyl-1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazole
PubChem CID64950434
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC Name2-[1-(3-ethyl-1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazole
SMILESCCC1CN(C(C)c2nc(C)cs2)CCCN1
InChIInChI=1S/C13H23N3S/c1-4-12-8-16(7-5-6-14-12)11(3)13-15-10(2)9-17-13/h9,11-12,14H,4-8H2,1-3H3
InChIKeyQJDCYFDAEDWRAP-UHFFFAOYSA-N
XLogP2.59
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-[1-[3-(2-methylpropyl)piperazin-1-yl]ethyl]-1,3-thiazole
CID 64951847
2-[1-(3-benzylpiperazin-1-yl)ethyl]-4-methyl-1,3-thiazole
CID 64954842
3-ethyl-1-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane
CID 64942847
2-(3-ethylpiperazin-1-yl)-4-methyl-1,3-thiazole
CID 82673560
3-ethyl-1-pentan-3-yl-1,4-diazepane
CID 64943503
3-ethyl-1-(4-methylpentan-2-yl)-1,4-diazepane
CID 64944715
1-[1-(5-methylthiophen-2-yl)ethyl]-3-propyl-1,4-diazepane
CID 64942657
N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1-pyrrolidin-2-ylpropan-2-amine
CID 79540321
3-ethyl-1-(6-methylheptan-2-yl)-1,4-diazepane
CID 64945203
3-ethyl-1-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,4-diazepane-2,5-dione
CID 64973273
3-ethyl-1-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]piperazine-2,5-dione
CID 64973286
3-ethyl-1-(1-methylsulfonylpropan-2-yl)-1,4-diazepane
CID 64950632

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-ethyl-1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[1-(3-ethyl-1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazole (CID 64950434) is 2-[1-(3-ethyl-1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[1-(3-ethyl-1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[1-(3-ethyl-1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazole is CCC1CN(C(C)c2nc(C)cs2)CCCN1.
What is the InChIKey of 2-[1-(3-ethyl-1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazole?
The InChIKey is QJDCYFDAEDWRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-4-12-8-16(7-5-6-14-12)11(3)13-15-10(2)9-17-13/h9,11-12,14H,4-8H2,1-3H3.
What are the key properties of 2-[1-(3-ethyl-1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazole?
2-[1-(3-ethyl-1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazole has a molecular weight of 253.41 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-ethyl-1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 64950434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).