3-(2-amino-1,3-thiazol-4-yl)-1-[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]propan-1-one

C17H29N3O2S — CID 155910743

IUPAC3-(2-amino-1,3-thiazol-4-yl)-1-[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]propan-1-one
SMILESCCCC[C@@H]1CN(C(=O)CCc2csc(N)n2)C[C@H](C(C)C)O1
InChIInChI=1S/C17H29N3O2S/c1-4-5-6-14-9-20(10-15(22-14)12(2)3)16(21)8-7-13-11-23-17(18)19-13/h11-12,14-15H,4-10H2,1-3H3,(H2,18,19)/t14-,15-/m1/s1
InChIKeyYOTACCLJQRPSTB-HUUCEWRRSA-N
MW339.51 g/mol
LogP3.10
Rot. Bonds7

About 3-(2-amino-1,3-thiazol-4-yl)-1-[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]propan-1-one

3-(2-amino-1,3-thiazol-4-yl)-1-[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]propan-1-one (PubChem CID 155910743) has the molecular formula C17H29N3O2S and a molecular weight of 339.51 g/mol. Its IUPAC name is 3-(2-amino-1,3-thiazol-4-yl)-1-[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-amino-1,3-thiazol-4-yl)-1-[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]propan-1-one
PubChem CID155910743
Molecular FormulaC17H29N3O2S
Molecular Weight339.51 g/mol
Exact Mass339.20
IUPAC Name3-(2-amino-1,3-thiazol-4-yl)-1-[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]propan-1-one
SMILESCCCC[C@@H]1CN(C(=O)CCc2csc(N)n2)C[C@H](C(C)C)O1
InChIInChI=1S/C17H29N3O2S/c1-4-5-6-14-9-20(10-15(22-14)12(2)3)16(21)8-7-13-11-23-17(18)19-13/h11-12,14-15H,4-10H2,1-3H3,(H2,18,19)/t14-,15-/m1/s1
InChIKeyYOTACCLJQRPSTB-HUUCEWRRSA-N
XLogP3.10
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-1-[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]propan-1-one?
The IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-1-[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]propan-1-one (CID 155910743) is 3-(2-amino-1,3-thiazol-4-yl)-1-[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]propan-1-one.
What is the SMILES notation for 3-(2-amino-1,3-thiazol-4-yl)-1-[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]propan-1-one?
The canonical SMILES for 3-(2-amino-1,3-thiazol-4-yl)-1-[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]propan-1-one is CCCC[C@@H]1CN(C(=O)CCc2csc(N)n2)C[C@H](C(C)C)O1.
What is the InChIKey of 3-(2-amino-1,3-thiazol-4-yl)-1-[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]propan-1-one?
The InChIKey is YOTACCLJQRPSTB-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H29N3O2S/c1-4-5-6-14-9-20(10-15(22-14)12(2)3)16(21)8-7-13-11-23-17(18)19-13/h11-12,14-15H,4-10H2,1-3H3,(H2,18,19)/t14-,15-/m1/s1.
What are the key properties of 3-(2-amino-1,3-thiazol-4-yl)-1-[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]propan-1-one?
3-(2-amino-1,3-thiazol-4-yl)-1-[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]propan-1-one has a molecular weight of 339.51 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-thiazol-4-yl)-1-[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]propan-1-one is sourced from PubChem (CID 155910743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).