2-[4-[(4-tert-butylazepan-1-yl)methyl]-1,3-thiazol-2-yl]ethanamine

C16H29N3S — CID 66384875

IUPAC2-[4-[(4-tert-butylazepan-1-yl)methyl]-1,3-thiazol-2-yl]ethanamine
SMILESCC(C)(C)C1CCCN(Cc2csc(CCN)n2)CC1
InChIInChI=1S/C16H29N3S/c1-16(2,3)13-5-4-9-19(10-7-13)11-14-12-20-15(18-14)6-8-17/h12-13H,4-11,17H2,1-3H3
InChIKeyPHODVSYMYFLRJJ-UHFFFAOYSA-N
MW295.50 g/mol
LogP3.29
Rot. Bonds4

About 2-[4-[(4-tert-butylazepan-1-yl)methyl]-1,3-thiazol-2-yl]ethanamine

2-[4-[(4-tert-butylazepan-1-yl)methyl]-1,3-thiazol-2-yl]ethanamine (PubChem CID 66384875) has the molecular formula C16H29N3S and a molecular weight of 295.50 g/mol. Its IUPAC name is 2-[4-[(4-tert-butylazepan-1-yl)methyl]-1,3-thiazol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[(4-tert-butylazepan-1-yl)methyl]-1,3-thiazol-2-yl]ethanamine
PubChem CID66384875
Molecular FormulaC16H29N3S
Molecular Weight295.50 g/mol
Exact Mass295.21
IUPAC Name2-[4-[(4-tert-butylazepan-1-yl)methyl]-1,3-thiazol-2-yl]ethanamine
SMILESCC(C)(C)C1CCCN(Cc2csc(CCN)n2)CC1
InChIInChI=1S/C16H29N3S/c1-16(2,3)13-5-4-9-19(10-7-13)11-14-12-20-15(18-14)6-8-17/h12-13H,4-11,17H2,1-3H3
InChIKeyPHODVSYMYFLRJJ-UHFFFAOYSA-N
XLogP3.29
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(4-tert-butylazepan-1-yl)methyl]-1,3-thiazol-2-yl]ethanamine
CID 66384874
N-[[4-[(4-tert-butylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]methyl]ethanamine
CID 62411427
2-[4-[(4,4-dimethylazepan-1-yl)methyl]-1,3-thiazol-2-yl]ethanamine
CID 66386486
4-[(4-tert-butylpiperidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 55033011
1-[(2-propyl-1,3-thiazol-4-yl)methyl]piperidin-4-amine
CID 43556699
[4-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]methanamine
CID 63008864
N-methyl-1-[4-[(4-methylazepan-1-yl)methyl]-1,3-thiazol-2-yl]methanamine
CID 63626664
1-[(2-propyl-1,3-thiazol-4-yl)methyl]piperidin-3-amine;dihydrochloride
CID 119910148
1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]ethanamine;dihydrochloride
CID 119920780
2-[4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]ethanamine
CID 66387478
N-methyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]piperidin-3-amine
CID 62545261
[2-(aminomethyl)-1,3-thiazol-4-yl]-(4-tert-butylazepan-1-yl)methanone;hydrochloride
CID 119787768

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-tert-butylazepan-1-yl)methyl]-1,3-thiazol-2-yl]ethanamine?
The IUPAC name of 2-[4-[(4-tert-butylazepan-1-yl)methyl]-1,3-thiazol-2-yl]ethanamine (CID 66384875) is 2-[4-[(4-tert-butylazepan-1-yl)methyl]-1,3-thiazol-2-yl]ethanamine.
What is the SMILES notation for 2-[4-[(4-tert-butylazepan-1-yl)methyl]-1,3-thiazol-2-yl]ethanamine?
The canonical SMILES for 2-[4-[(4-tert-butylazepan-1-yl)methyl]-1,3-thiazol-2-yl]ethanamine is CC(C)(C)C1CCCN(Cc2csc(CCN)n2)CC1.
What is the InChIKey of 2-[4-[(4-tert-butylazepan-1-yl)methyl]-1,3-thiazol-2-yl]ethanamine?
The InChIKey is PHODVSYMYFLRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3S/c1-16(2,3)13-5-4-9-19(10-7-13)11-14-12-20-15(18-14)6-8-17/h12-13H,4-11,17H2,1-3H3.
What are the key properties of 2-[4-[(4-tert-butylazepan-1-yl)methyl]-1,3-thiazol-2-yl]ethanamine?
2-[4-[(4-tert-butylazepan-1-yl)methyl]-1,3-thiazol-2-yl]ethanamine has a molecular weight of 295.50 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-tert-butylazepan-1-yl)methyl]-1,3-thiazol-2-yl]ethanamine is sourced from PubChem (CID 66384875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).