4-[(3R)-3-(4-chlorophenyl)thiomorpholin-4-yl]-N,N-dimethylbutanamide

C16H23ClN2OS — CID 99800071

IUPAC4-[(3R)-3-(4-chlorophenyl)thiomorpholin-4-yl]-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCN1CCSC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H23ClN2OS/c1-18(2)16(20)4-3-9-19-10-11-21-12-15(19)13-5-7-14(17)8-6-13/h5-8,15H,3-4,9-12H2,1-2H3/t15-/m0/s1
InChIKeyHMABMGIOZOVFSE-HNNXBMFYSA-N
MW326.89 g/mol
LogP3.30
Rot. Bonds5

About 4-[(3R)-3-(4-chlorophenyl)thiomorpholin-4-yl]-N,N-dimethylbutanamide

4-[(3R)-3-(4-chlorophenyl)thiomorpholin-4-yl]-N,N-dimethylbutanamide (PubChem CID 99800071) has the molecular formula C16H23ClN2OS and a molecular weight of 326.89 g/mol. Its IUPAC name is 4-[(3R)-3-(4-chlorophenyl)thiomorpholin-4-yl]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-[(3R)-3-(4-chlorophenyl)thiomorpholin-4-yl]-N,N-dimethylbutanamide
PubChem CID99800071
Molecular FormulaC16H23ClN2OS
Molecular Weight326.89 g/mol
Exact Mass326.12
IUPAC Name4-[(3R)-3-(4-chlorophenyl)thiomorpholin-4-yl]-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCN1CCSC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H23ClN2OS/c1-18(2)16(20)4-3-9-19-10-11-21-12-15(19)13-5-7-14(17)8-6-13/h5-8,15H,3-4,9-12H2,1-2H3/t15-/m0/s1
InChIKeyHMABMGIOZOVFSE-HNNXBMFYSA-N
XLogP3.30
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.89
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(4-chlorophenyl)thiomorpholin-4-yl]-N,N-dimethylbutanamide?
The IUPAC name of 4-[(3R)-3-(4-chlorophenyl)thiomorpholin-4-yl]-N,N-dimethylbutanamide (CID 99800071) is 4-[(3R)-3-(4-chlorophenyl)thiomorpholin-4-yl]-N,N-dimethylbutanamide.
What is the SMILES notation for 4-[(3R)-3-(4-chlorophenyl)thiomorpholin-4-yl]-N,N-dimethylbutanamide?
The canonical SMILES for 4-[(3R)-3-(4-chlorophenyl)thiomorpholin-4-yl]-N,N-dimethylbutanamide is CN(C)C(=O)CCCN1CCSC[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 4-[(3R)-3-(4-chlorophenyl)thiomorpholin-4-yl]-N,N-dimethylbutanamide?
The InChIKey is HMABMGIOZOVFSE-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23ClN2OS/c1-18(2)16(20)4-3-9-19-10-11-21-12-15(19)13-5-7-14(17)8-6-13/h5-8,15H,3-4,9-12H2,1-2H3/t15-/m0/s1.
What are the key properties of 4-[(3R)-3-(4-chlorophenyl)thiomorpholin-4-yl]-N,N-dimethylbutanamide?
4-[(3R)-3-(4-chlorophenyl)thiomorpholin-4-yl]-N,N-dimethylbutanamide has a molecular weight of 326.89 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(4-chlorophenyl)thiomorpholin-4-yl]-N,N-dimethylbutanamide is sourced from PubChem (CID 99800071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).