1-[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-3-methylbutan-1-one

C14H23N3OS — CID 155532827

IUPAC1-[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1sc(NC2CCCCC2)nc1N
InChIInChI=1S/C14H23N3OS/c1-9(2)8-11(18)12-13(15)17-14(19-12)16-10-6-4-3-5-7-10/h9-10H,3-8,15H2,1-2H3,(H,16,17)
InChIKeyMJASNLBAYVEZLN-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.70
Rot. Bonds5

About 1-[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-3-methylbutan-1-one

1-[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-3-methylbutan-1-one (PubChem CID 155532827) has the molecular formula C14H23N3OS and a molecular weight of 281.42 g/mol. Its IUPAC name is 1-[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-3-methylbutan-1-one
PubChem CID155532827
Molecular FormulaC14H23N3OS
Molecular Weight281.42 g/mol
Exact Mass281.16
IUPAC Name1-[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1sc(NC2CCCCC2)nc1N
InChIInChI=1S/C14H23N3OS/c1-9(2)8-11(18)12-13(15)17-14(19-12)16-10-6-4-3-5-7-10/h9-10H,3-8,15H2,1-2H3,(H,16,17)
InChIKeyMJASNLBAYVEZLN-UHFFFAOYSA-N
XLogP3.70
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-3-methylbutan-1-one (CID 155532827) is 1-[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-3-methylbutan-1-one is CC(C)CC(=O)c1sc(NC2CCCCC2)nc1N.
What is the InChIKey of 1-[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-3-methylbutan-1-one?
The InChIKey is MJASNLBAYVEZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-9(2)8-11(18)12-13(15)17-14(19-12)16-10-6-4-3-5-7-10/h9-10H,3-8,15H2,1-2H3,(H,16,17).
What are the key properties of 1-[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-3-methylbutan-1-one?
1-[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-3-methylbutan-1-one has a molecular weight of 281.42 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-3-methylbutan-1-one is sourced from PubChem (CID 155532827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).