(5S)-N-(4-cyclobutyl-1,3-thiazol-2-yl)-5-methyl-1,4-oxazepane-4-carboxamide

C14H21N3O2S — CID 164642029

IUPAC(5S)-N-(4-cyclobutyl-1,3-thiazol-2-yl)-5-methyl-1,4-oxazepane-4-carboxamide
SMILESC[C@H]1CCOCCN1C(=O)Nc1nc(C2CCC2)cs1
InChIInChI=1S/C14H21N3O2S/c1-10-5-7-19-8-6-17(10)14(18)16-13-15-12(9-20-13)11-3-2-4-11/h9-11H,2-8H2,1H3,(H,15,16,18)/t10-/m0/s1
InChIKeyWIQMPHCOIMOQAE-JTQLQIEISA-N
MW295.41 g/mol
LogP3.05
Rot. Bonds2

About (5S)-N-(4-cyclobutyl-1,3-thiazol-2-yl)-5-methyl-1,4-oxazepane-4-carboxamide

(5S)-N-(4-cyclobutyl-1,3-thiazol-2-yl)-5-methyl-1,4-oxazepane-4-carboxamide (PubChem CID 164642029) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is (5S)-N-(4-cyclobutyl-1,3-thiazol-2-yl)-5-methyl-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound Name(5S)-N-(4-cyclobutyl-1,3-thiazol-2-yl)-5-methyl-1,4-oxazepane-4-carboxamide
PubChem CID164642029
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name(5S)-N-(4-cyclobutyl-1,3-thiazol-2-yl)-5-methyl-1,4-oxazepane-4-carboxamide
SMILESC[C@H]1CCOCCN1C(=O)Nc1nc(C2CCC2)cs1
InChIInChI=1S/C14H21N3O2S/c1-10-5-7-19-8-6-17(10)14(18)16-13-15-12(9-20-13)11-3-2-4-11/h9-11H,2-8H2,1H3,(H,15,16,18)/t10-/m0/s1
InChIKeyWIQMPHCOIMOQAE-JTQLQIEISA-N
XLogP3.05
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-(4-cyclobutyl-1,3-thiazol-2-yl)-5-methyl-1,4-oxazepane-4-carboxamide?
The IUPAC name of (5S)-N-(4-cyclobutyl-1,3-thiazol-2-yl)-5-methyl-1,4-oxazepane-4-carboxamide (CID 164642029) is (5S)-N-(4-cyclobutyl-1,3-thiazol-2-yl)-5-methyl-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for (5S)-N-(4-cyclobutyl-1,3-thiazol-2-yl)-5-methyl-1,4-oxazepane-4-carboxamide?
The canonical SMILES for (5S)-N-(4-cyclobutyl-1,3-thiazol-2-yl)-5-methyl-1,4-oxazepane-4-carboxamide is C[C@H]1CCOCCN1C(=O)Nc1nc(C2CCC2)cs1.
What is the InChIKey of (5S)-N-(4-cyclobutyl-1,3-thiazol-2-yl)-5-methyl-1,4-oxazepane-4-carboxamide?
The InChIKey is WIQMPHCOIMOQAE-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-10-5-7-19-8-6-17(10)14(18)16-13-15-12(9-20-13)11-3-2-4-11/h9-11H,2-8H2,1H3,(H,15,16,18)/t10-/m0/s1.
What are the key properties of (5S)-N-(4-cyclobutyl-1,3-thiazol-2-yl)-5-methyl-1,4-oxazepane-4-carboxamide?
(5S)-N-(4-cyclobutyl-1,3-thiazol-2-yl)-5-methyl-1,4-oxazepane-4-carboxamide has a molecular weight of 295.41 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(4-cyclobutyl-1,3-thiazol-2-yl)-5-methyl-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 164642029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).