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

C15H27N3S — CID 64948802

IUPAC2-[2-(3-butan-2-yl-1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazole
SMILESCCC(C)C1CN(CCc2nc(C)cs2)CCCN1
InChIInChI=1S/C15H27N3S/c1-4-12(2)14-10-18(8-5-7-16-14)9-6-15-17-13(3)11-19-15/h11-12,14,16H,4-10H2,1-3H3
InChIKeyHOSZWKXPHJEOHO-UHFFFAOYSA-N
MW281.47 g/mol
LogP2.70
Rot. Bonds5

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

2-[2-(3-butan-2-yl-1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazole (PubChem CID 64948802) has the molecular formula C15H27N3S and a molecular weight of 281.47 g/mol. Its IUPAC name is 2-[2-(3-butan-2-yl-1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[2-(3-butan-2-yl-1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazole
PubChem CID64948802
Molecular FormulaC15H27N3S
Molecular Weight281.47 g/mol
Exact Mass281.19
IUPAC Name2-[2-(3-butan-2-yl-1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazole
SMILESCCC(C)C1CN(CCc2nc(C)cs2)CCCN1
InChIInChI=1S/C15H27N3S/c1-4-12(2)14-10-18(8-5-7-16-14)9-6-15-17-13(3)11-19-15/h11-12,14,16H,4-10H2,1-3H3
InChIKeyHOSZWKXPHJEOHO-UHFFFAOYSA-N
XLogP2.70
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-butan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane
CID 64858412
5-[(3-butan-2-yl-1,4-diazepan-1-yl)methyl]-3-methyl-1,2-oxazole
CID 64951129
3-butan-2-yl-1-(3,3,3-trifluoropropyl)-1,4-diazepane
CID 64858415
3-(3-butan-2-yl-1,4-diazepan-1-yl)-N,N-dimethylpropan-1-amine
CID 64942559
3-butan-2-yl-1-(4-methylsulfanylbutyl)-1,4-diazepane
CID 113488328
3-butan-2-yl-1-(4,4,4-trifluorobutyl)-1,4-diazepane
CID 115519153
3-butan-2-yl-1-[(3,5-difluorophenyl)methyl]-1,4-diazepane
CID 105410193
4-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole
CID 64950407
3-[2-(3-butan-2-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole
CID 114185223
3-butan-2-yl-1-(2-phenylpropyl)-1,4-diazepane
CID 104592353
3-butan-2-yl-1-(3-methylbutyl)piperazine
CID 64833096
N-ethyl-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperidin-4-amine
CID 63242491

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-butan-2-yl-1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[2-(3-butan-2-yl-1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazole (CID 64948802) is 2-[2-(3-butan-2-yl-1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[2-(3-butan-2-yl-1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[2-(3-butan-2-yl-1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazole is CCC(C)C1CN(CCc2nc(C)cs2)CCCN1.
What is the InChIKey of 2-[2-(3-butan-2-yl-1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazole?
The InChIKey is HOSZWKXPHJEOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3S/c1-4-12(2)14-10-18(8-5-7-16-14)9-6-15-17-13(3)11-19-15/h11-12,14,16H,4-10H2,1-3H3.
What are the key properties of 2-[2-(3-butan-2-yl-1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazole?
2-[2-(3-butan-2-yl-1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazole has a molecular weight of 281.47 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-butan-2-yl-1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 64948802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).