(2S)-N-[5-chloro-6-(methylsulfanylmethyl)-2-pyridinyl]-1,4-dioxane-2-carboxamide

C12H15ClN2O3S — CID 95981256

IUPAC(2S)-N-[5-chloro-6-(methylsulfanylmethyl)-2-pyridinyl]-1,4-dioxane-2-carboxamide
SMILESCSCc1nc(NC(=O)[C@@H]2COCCO2)ccc1Cl
InChIInChI=1S/C12H15ClN2O3S/c1-19-7-9-8(13)2-3-11(14-9)15-12(16)10-6-17-4-5-18-10/h2-3,10H,4-7H2,1H3,(H,14,15,16)/t10-/m0/s1
InChIKeyGTPMXZAYQOKKRN-JTQLQIEISA-N
MW302.78 g/mol
LogP1.95
Rot. Bonds4

About (2S)-N-[5-chloro-6-(methylsulfanylmethyl)-2-pyridinyl]-1,4-dioxane-2-carboxamide

(2S)-N-[5-chloro-6-(methylsulfanylmethyl)-2-pyridinyl]-1,4-dioxane-2-carboxamide (PubChem CID 95981256) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is (2S)-N-[5-chloro-6-(methylsulfanylmethyl)-2-pyridinyl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[5-chloro-6-(methylsulfanylmethyl)-2-pyridinyl]-1,4-dioxane-2-carboxamide
PubChem CID95981256
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name(2S)-N-[5-chloro-6-(methylsulfanylmethyl)-2-pyridinyl]-1,4-dioxane-2-carboxamide
SMILESCSCc1nc(NC(=O)[C@@H]2COCCO2)ccc1Cl
InChIInChI=1S/C12H15ClN2O3S/c1-19-7-9-8(13)2-3-11(14-9)15-12(16)10-6-17-4-5-18-10/h2-3,10H,4-7H2,1H3,(H,14,15,16)/t10-/m0/s1
InChIKeyGTPMXZAYQOKKRN-JTQLQIEISA-N
XLogP1.95
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[5-chloro-6-(methylsulfanylmethyl)-2-pyridinyl]-1,4-dioxane-2-carboxamide with MolForge

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Related Compounds

N-(6-fluoro-2-pyridinyl)-1,4-dioxane-2-carboxamide
CID 104820872
N-(3-chloro-4-hydroxyphenyl)-1,4-dioxane-2-carboxamide
CID 64788498
N-(5-cyano-2-pyridinyl)-1,4-dioxane-2-carboxamide
CID 62805806
N-phenyl-1,4-dioxane-2-carboxamide
CID 47176768
(2S)-N-phenyl-1,4-dioxane-2-carboxamide
CID 39885866
(2R)-N-[1-(3,4-dichlorophenyl)cyclopropyl]-1,4-dioxane-2-carboxamide
CID 94216385
2-(1,4-dioxane-2-carbonylamino)benzoic acid
CID 43353060
(2R)-2-(4-chlorophenyl)-2-[[(2S)-1,4-dioxane-2-carbonyl]amino]butanoic acid
CID 125118753
(2S)-2-(4-chlorophenyl)-2-[[(2R)-1,4-dioxane-2-carbonyl]amino]butanoic acid
CID 125118751
3-chloro-4-(1,4-dioxane-2-carbonylamino)benzenesulfonyl chloride
CID 62799378
N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-1,4-dioxane-2-carboxamide
CID 47028925
(2R)-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-1,4-dioxane-2-carboxamide
CID 95615182

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-chloro-6-(methylsulfanylmethyl)-2-pyridinyl]-1,4-dioxane-2-carboxamide?
The IUPAC name of (2S)-N-[5-chloro-6-(methylsulfanylmethyl)-2-pyridinyl]-1,4-dioxane-2-carboxamide (CID 95981256) is (2S)-N-[5-chloro-6-(methylsulfanylmethyl)-2-pyridinyl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for (2S)-N-[5-chloro-6-(methylsulfanylmethyl)-2-pyridinyl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for (2S)-N-[5-chloro-6-(methylsulfanylmethyl)-2-pyridinyl]-1,4-dioxane-2-carboxamide is CSCc1nc(NC(=O)[C@@H]2COCCO2)ccc1Cl.
What is the InChIKey of (2S)-N-[5-chloro-6-(methylsulfanylmethyl)-2-pyridinyl]-1,4-dioxane-2-carboxamide?
The InChIKey is GTPMXZAYQOKKRN-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c1-19-7-9-8(13)2-3-11(14-9)15-12(16)10-6-17-4-5-18-10/h2-3,10H,4-7H2,1H3,(H,14,15,16)/t10-/m0/s1.
What are the key properties of (2S)-N-[5-chloro-6-(methylsulfanylmethyl)-2-pyridinyl]-1,4-dioxane-2-carboxamide?
(2S)-N-[5-chloro-6-(methylsulfanylmethyl)-2-pyridinyl]-1,4-dioxane-2-carboxamide has a molecular weight of 302.78 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-chloro-6-(methylsulfanylmethyl)-2-pyridinyl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 95981256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).