(2S,3S)-N-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-1,4-dioxane-2-carboxamide

C15H15ClN2O3S — CID 138023538

IUPAC(2S,3S)-N-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-1,4-dioxane-2-carboxamide
SMILESC[C@@H]1OCCO[C@@H]1C(=O)Nc1ncc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C15H15ClN2O3S/c1-9-13(21-7-6-20-9)14(19)18-15-17-8-12(22-15)10-2-4-11(16)5-3-10/h2-5,8-9,13H,6-7H2,1H3,(H,17,18,19)/t9-,13-/m0/s1
InChIKeyCBJIFIZMQIYEGN-ZANVPECISA-N
MW338.82 g/mol
LogP3.21
Rot. Bonds3

About (2S,3S)-N-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-1,4-dioxane-2-carboxamide

(2S,3S)-N-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-1,4-dioxane-2-carboxamide (PubChem CID 138023538) has the molecular formula C15H15ClN2O3S and a molecular weight of 338.82 g/mol. Its IUPAC name is (2S,3S)-N-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-1,4-dioxane-2-carboxamide
PubChem CID138023538
Molecular FormulaC15H15ClN2O3S
Molecular Weight338.82 g/mol
Exact Mass338.05
IUPAC Name(2S,3S)-N-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-1,4-dioxane-2-carboxamide
SMILESC[C@@H]1OCCO[C@@H]1C(=O)Nc1ncc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C15H15ClN2O3S/c1-9-13(21-7-6-20-9)14(19)18-15-17-8-12(22-15)10-2-4-11(16)5-3-10/h2-5,8-9,13H,6-7H2,1H3,(H,17,18,19)/t9-,13-/m0/s1
InChIKeyCBJIFIZMQIYEGN-ZANVPECISA-N
XLogP3.21
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-1,4-dioxane-2-carboxamide?
The IUPAC name of (2S,3S)-N-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-1,4-dioxane-2-carboxamide (CID 138023538) is (2S,3S)-N-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-1,4-dioxane-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-1,4-dioxane-2-carboxamide?
The canonical SMILES for (2S,3S)-N-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-1,4-dioxane-2-carboxamide is C[C@@H]1OCCO[C@@H]1C(=O)Nc1ncc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of (2S,3S)-N-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-1,4-dioxane-2-carboxamide?
The InChIKey is CBJIFIZMQIYEGN-ZANVPECISA-N. The full InChI is InChI=1S/C15H15ClN2O3S/c1-9-13(21-7-6-20-9)14(19)18-15-17-8-12(22-15)10-2-4-11(16)5-3-10/h2-5,8-9,13H,6-7H2,1H3,(H,17,18,19)/t9-,13-/m0/s1.
What are the key properties of (2S,3S)-N-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-1,4-dioxane-2-carboxamide?
(2S,3S)-N-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-1,4-dioxane-2-carboxamide has a molecular weight of 338.82 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 138023538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).