(2S,6S)-N-(5-hydroxy-4,4-dimethylpentyl)-2-methyl-6-thiophen-3-ylmorpholine-4-carboxamide

C17H28N2O3S — CID 97093223

IUPAC(2S,6S)-N-(5-hydroxy-4,4-dimethylpentyl)-2-methyl-6-thiophen-3-ylmorpholine-4-carboxamide
SMILESC[C@H]1CN(C(=O)NCCCC(C)(C)CO)C[C@H](c2ccsc2)O1
InChIInChI=1S/C17H28N2O3S/c1-13-9-19(10-15(22-13)14-5-8-23-11-14)16(21)18-7-4-6-17(2,3)12-20/h5,8,11,13,15,20H,4,6-7,9-10,12H2,1-3H3,(H,18,21)/t13-,15+/m0/s1
InChIKeyDBRKLWNPKINJIR-DZGCQCFKSA-N
MW340.49 g/mol
LogP3.02
Rot. Bonds6

About (2S,6S)-N-(5-hydroxy-4,4-dimethylpentyl)-2-methyl-6-thiophen-3-ylmorpholine-4-carboxamide

(2S,6S)-N-(5-hydroxy-4,4-dimethylpentyl)-2-methyl-6-thiophen-3-ylmorpholine-4-carboxamide (PubChem CID 97093223) has the molecular formula C17H28N2O3S and a molecular weight of 340.49 g/mol. Its IUPAC name is (2S,6S)-N-(5-hydroxy-4,4-dimethylpentyl)-2-methyl-6-thiophen-3-ylmorpholine-4-carboxamide.

Molecular Properties

Compound Name(2S,6S)-N-(5-hydroxy-4,4-dimethylpentyl)-2-methyl-6-thiophen-3-ylmorpholine-4-carboxamide
PubChem CID97093223
Molecular FormulaC17H28N2O3S
Molecular Weight340.49 g/mol
Exact Mass340.18
IUPAC Name(2S,6S)-N-(5-hydroxy-4,4-dimethylpentyl)-2-methyl-6-thiophen-3-ylmorpholine-4-carboxamide
SMILESC[C@H]1CN(C(=O)NCCCC(C)(C)CO)C[C@H](c2ccsc2)O1
InChIInChI=1S/C17H28N2O3S/c1-13-9-19(10-15(22-13)14-5-8-23-11-14)16(21)18-7-4-6-17(2,3)12-20/h5,8,11,13,15,20H,4,6-7,9-10,12H2,1-3H3,(H,18,21)/t13-,15+/m0/s1
InChIKeyDBRKLWNPKINJIR-DZGCQCFKSA-N
XLogP3.02
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,6S)-2-methyl-N-(3-pyrazol-1-ylpropyl)-6-thiophen-3-ylmorpholine-4-carboxamide
CID 97093234
2-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-6-thiophen-3-ylmorpholine-4-carboxamide
CID 71851940
N-(furan-2-ylmethyl)-2-methyl-6-thiophen-3-ylmorpholine-4-carboxamide
CID 71919520
2-methyl-N-(pyridin-2-ylmethyl)-6-thiophen-3-ylmorpholine-4-carboxamide
CID 71919519
1-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)ethanone
CID 167980764
(2S,6R)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-6-thiophen-3-ylmorpholine-4-carboxamide
CID 97320853
2-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-6-thiophen-3-ylmorpholine-4-carboxamide
CID 71851920
2-(methylamino)-1-[(2R,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]ethanone
CID 124686454
(2R,6R)-2-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-6-thiophen-3-ylmorpholine-4-carboxamide
CID 97074965
(2S,6S)-N-(2-cyclopropylpyrimidin-5-yl)-2-methyl-6-thiophen-3-ylmorpholine-4-carboxamide
CID 97225798
(2S,6R)-N-(1-ethyl-6-oxo-3-pyridinyl)-2-methyl-6-thiophen-3-ylmorpholine-4-carboxamide
CID 97060192
(2S,6R)-2-methyl-N-(1-propan-2-ylpyrazol-4-yl)-6-thiophen-3-ylmorpholine-4-carboxamide
CID 97093261

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-N-(5-hydroxy-4,4-dimethylpentyl)-2-methyl-6-thiophen-3-ylmorpholine-4-carboxamide?
The IUPAC name of (2S,6S)-N-(5-hydroxy-4,4-dimethylpentyl)-2-methyl-6-thiophen-3-ylmorpholine-4-carboxamide (CID 97093223) is (2S,6S)-N-(5-hydroxy-4,4-dimethylpentyl)-2-methyl-6-thiophen-3-ylmorpholine-4-carboxamide.
What is the SMILES notation for (2S,6S)-N-(5-hydroxy-4,4-dimethylpentyl)-2-methyl-6-thiophen-3-ylmorpholine-4-carboxamide?
The canonical SMILES for (2S,6S)-N-(5-hydroxy-4,4-dimethylpentyl)-2-methyl-6-thiophen-3-ylmorpholine-4-carboxamide is C[C@H]1CN(C(=O)NCCCC(C)(C)CO)C[C@H](c2ccsc2)O1.
What is the InChIKey of (2S,6S)-N-(5-hydroxy-4,4-dimethylpentyl)-2-methyl-6-thiophen-3-ylmorpholine-4-carboxamide?
The InChIKey is DBRKLWNPKINJIR-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H28N2O3S/c1-13-9-19(10-15(22-13)14-5-8-23-11-14)16(21)18-7-4-6-17(2,3)12-20/h5,8,11,13,15,20H,4,6-7,9-10,12H2,1-3H3,(H,18,21)/t13-,15+/m0/s1.
What are the key properties of (2S,6S)-N-(5-hydroxy-4,4-dimethylpentyl)-2-methyl-6-thiophen-3-ylmorpholine-4-carboxamide?
(2S,6S)-N-(5-hydroxy-4,4-dimethylpentyl)-2-methyl-6-thiophen-3-ylmorpholine-4-carboxamide has a molecular weight of 340.49 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-N-(5-hydroxy-4,4-dimethylpentyl)-2-methyl-6-thiophen-3-ylmorpholine-4-carboxamide is sourced from PubChem (CID 97093223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).