1-[2-(aminomethyl)cyclohexyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone

C16H26N2OS — CID 116584612

IUPAC1-[2-(aminomethyl)cyclohexyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone
SMILESCC(C)(C)c1csc(CC(=O)C2CCCCC2CN)n1
InChIInChI=1S/C16H26N2OS/c1-16(2,3)14-10-20-15(18-14)8-13(19)12-7-5-4-6-11(12)9-17/h10-12H,4-9,17H2,1-3H3
InChIKeyQBJTWDNILCGGJY-UHFFFAOYSA-N
MW294.46 g/mol
LogP3.32
Rot. Bonds4

About 1-[2-(aminomethyl)cyclohexyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone

1-[2-(aminomethyl)cyclohexyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone (PubChem CID 116584612) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is 1-[2-(aminomethyl)cyclohexyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[2-(aminomethyl)cyclohexyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone
PubChem CID116584612
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC Name1-[2-(aminomethyl)cyclohexyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone
SMILESCC(C)(C)c1csc(CC(=O)C2CCCCC2CN)n1
InChIInChI=1S/C16H26N2OS/c1-16(2,3)14-10-20-15(18-14)8-13(19)12-7-5-4-6-11(12)9-17/h10-12H,4-9,17H2,1-3H3
InChIKeyQBJTWDNILCGGJY-UHFFFAOYSA-N
XLogP3.32
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)cyclohexyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone?
The IUPAC name of 1-[2-(aminomethyl)cyclohexyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone (CID 116584612) is 1-[2-(aminomethyl)cyclohexyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for 1-[2-(aminomethyl)cyclohexyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone?
The canonical SMILES for 1-[2-(aminomethyl)cyclohexyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone is CC(C)(C)c1csc(CC(=O)C2CCCCC2CN)n1.
What is the InChIKey of 1-[2-(aminomethyl)cyclohexyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone?
The InChIKey is QBJTWDNILCGGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2OS/c1-16(2,3)14-10-20-15(18-14)8-13(19)12-7-5-4-6-11(12)9-17/h10-12H,4-9,17H2,1-3H3.
What are the key properties of 1-[2-(aminomethyl)cyclohexyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone?
1-[2-(aminomethyl)cyclohexyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone has a molecular weight of 294.46 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)cyclohexyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 116584612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).