(3R)-6,6-dimethyl-5-oxo-N-(3-pyridin-3-yloxypropyl)thiomorpholine-3-carboxamide

C15H21N3O3S — CID 126442026

IUPAC(3R)-6,6-dimethyl-5-oxo-N-(3-pyridin-3-yloxypropyl)thiomorpholine-3-carboxamide
SMILESCC1(C)SC[C@@H](C(=O)NCCCOc2cccnc2)NC1=O
InChIInChI=1S/C15H21N3O3S/c1-15(2)14(20)18-12(10-22-15)13(19)17-7-4-8-21-11-5-3-6-16-9-11/h3,5-6,9,12H,4,7-8,10H2,1-2H3,(H,17,19)(H,18,20)/t12-/m0/s1
InChIKeyKPDFOLOQLPEVNA-LBPRGKRZSA-N
MW323.42 g/mol
LogP0.98
Rot. Bonds6

About (3R)-6,6-dimethyl-5-oxo-N-(3-pyridin-3-yloxypropyl)thiomorpholine-3-carboxamide

(3R)-6,6-dimethyl-5-oxo-N-(3-pyridin-3-yloxypropyl)thiomorpholine-3-carboxamide (PubChem CID 126442026) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is (3R)-6,6-dimethyl-5-oxo-N-(3-pyridin-3-yloxypropyl)thiomorpholine-3-carboxamide.

Molecular Properties

Compound Name(3R)-6,6-dimethyl-5-oxo-N-(3-pyridin-3-yloxypropyl)thiomorpholine-3-carboxamide
PubChem CID126442026
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name(3R)-6,6-dimethyl-5-oxo-N-(3-pyridin-3-yloxypropyl)thiomorpholine-3-carboxamide
SMILESCC1(C)SC[C@@H](C(=O)NCCCOc2cccnc2)NC1=O
InChIInChI=1S/C15H21N3O3S/c1-15(2)14(20)18-12(10-22-15)13(19)17-7-4-8-21-11-5-3-6-16-9-11/h3,5-6,9,12H,4,7-8,10H2,1-2H3,(H,17,19)(H,18,20)/t12-/m0/s1
InChIKeyKPDFOLOQLPEVNA-LBPRGKRZSA-N
XLogP0.98
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-6,6-dimethyl-5-oxo-N-(3-pyridin-3-yloxypropyl)thiomorpholine-3-carboxamide?
The IUPAC name of (3R)-6,6-dimethyl-5-oxo-N-(3-pyridin-3-yloxypropyl)thiomorpholine-3-carboxamide (CID 126442026) is (3R)-6,6-dimethyl-5-oxo-N-(3-pyridin-3-yloxypropyl)thiomorpholine-3-carboxamide.
What is the SMILES notation for (3R)-6,6-dimethyl-5-oxo-N-(3-pyridin-3-yloxypropyl)thiomorpholine-3-carboxamide?
The canonical SMILES for (3R)-6,6-dimethyl-5-oxo-N-(3-pyridin-3-yloxypropyl)thiomorpholine-3-carboxamide is CC1(C)SC[C@@H](C(=O)NCCCOc2cccnc2)NC1=O.
What is the InChIKey of (3R)-6,6-dimethyl-5-oxo-N-(3-pyridin-3-yloxypropyl)thiomorpholine-3-carboxamide?
The InChIKey is KPDFOLOQLPEVNA-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-15(2)14(20)18-12(10-22-15)13(19)17-7-4-8-21-11-5-3-6-16-9-11/h3,5-6,9,12H,4,7-8,10H2,1-2H3,(H,17,19)(H,18,20)/t12-/m0/s1.
What are the key properties of (3R)-6,6-dimethyl-5-oxo-N-(3-pyridin-3-yloxypropyl)thiomorpholine-3-carboxamide?
(3R)-6,6-dimethyl-5-oxo-N-(3-pyridin-3-yloxypropyl)thiomorpholine-3-carboxamide has a molecular weight of 323.42 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6,6-dimethyl-5-oxo-N-(3-pyridin-3-yloxypropyl)thiomorpholine-3-carboxamide is sourced from PubChem (CID 126442026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).