3-methyl-N-[4-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]butanamide;hydrochloride

C17H26ClN3O2S — CID 119936028

IUPAC3-methyl-N-[4-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]butanamide;hydrochloride
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)CC2CSCCN2)cc1.Cl
InChIInChI=1S/C17H25N3O2S.ClH/c1-12(2)9-16(21)19-13-3-5-14(6-4-13)20-17(22)10-15-11-23-8-7-18-15;/h3-6,12,15,18H,7-11H2,1-2H3,(H,19,21)(H,20,22);1H
InChIKeyACWHVWSEIHNMQQ-UHFFFAOYSA-N
MW371.93 g/mol
LogP3.13
Rot. Bonds6

About 3-methyl-N-[4-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]butanamide;hydrochloride

3-methyl-N-[4-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]butanamide;hydrochloride (PubChem CID 119936028) has the molecular formula C17H26ClN3O2S and a molecular weight of 371.93 g/mol. Its IUPAC name is 3-methyl-N-[4-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]butanamide;hydrochloride.

Molecular Properties

Compound Name3-methyl-N-[4-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]butanamide;hydrochloride
PubChem CID119936028
Molecular FormulaC17H26ClN3O2S
Molecular Weight371.93 g/mol
Exact Mass371.14
IUPAC Name3-methyl-N-[4-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]butanamide;hydrochloride
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)CC2CSCCN2)cc1.Cl
InChIInChI=1S/C17H25N3O2S.ClH/c1-12(2)9-16(21)19-13-3-5-14(6-4-13)20-17(22)10-15-11-23-8-7-18-15;/h3-6,12,15,18H,7-11H2,1-2H3,(H,19,21)(H,20,22);1H
InChIKeyACWHVWSEIHNMQQ-UHFFFAOYSA-N
XLogP3.13
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.93
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-propan-2-yloxyphenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119936153
N-(4-tert-butylphenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119934945
N-[4-(3-methylbutoxy)phenyl]-2-thiomorpholin-3-ylacetamide
CID 119939633
N-[4-(cyclopropylcarbamoylamino)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935987
N-(3,5-dimethylphenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935026
2-thiomorpholin-3-yl-N-[4-(trifluoromethoxy)phenyl]acetamide;hydrochloride
CID 119934992
N-[2-(4-fluoroanilino)-2-oxoethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119938107
N-(4-pyrrolidin-1-ylphenyl)-2-thiomorpholin-3-ylacetamide
CID 66423032
N-(3,5-difluorophenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935785
methyl 2-[4-[(2-thiomorpholin-3-ylacetyl)amino]phenoxy]acetate
CID 119936369
N-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
CID 119940974
N-[4-(butylsulfonylamino)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119939738

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]butanamide;hydrochloride?
The IUPAC name of 3-methyl-N-[4-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]butanamide;hydrochloride (CID 119936028) is 3-methyl-N-[4-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]butanamide;hydrochloride.
What is the SMILES notation for 3-methyl-N-[4-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]butanamide;hydrochloride?
The canonical SMILES for 3-methyl-N-[4-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]butanamide;hydrochloride is CC(C)CC(=O)Nc1ccc(NC(=O)CC2CSCCN2)cc1.Cl.
What is the InChIKey of 3-methyl-N-[4-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]butanamide;hydrochloride?
The InChIKey is ACWHVWSEIHNMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S.ClH/c1-12(2)9-16(21)19-13-3-5-14(6-4-13)20-17(22)10-15-11-23-8-7-18-15;/h3-6,12,15,18H,7-11H2,1-2H3,(H,19,21)(H,20,22);1H.
What are the key properties of 3-methyl-N-[4-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]butanamide;hydrochloride?
3-methyl-N-[4-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]butanamide;hydrochloride has a molecular weight of 371.93 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]butanamide;hydrochloride is sourced from PubChem (CID 119936028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).