2,2-dimethyl-N-[2-methyl-5-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]propanamide;hydrochloride

C18H28ClN3O2S — CID 119938998

IUPAC2,2-dimethyl-N-[2-methyl-5-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]propanamide;hydrochloride
SMILESCc1ccc(NC(=O)CC2CSCCN2)cc1NC(=O)C(C)(C)C.Cl
InChIInChI=1S/C18H27N3O2S.ClH/c1-12-5-6-13(9-15(12)21-17(23)18(2,3)4)20-16(22)10-14-11-24-8-7-19-14;/h5-6,9,14,19H,7-8,10-11H2,1-4H3,(H,20,22)(H,21,23);1H
InChIKeyGLDMJOWVODMSBF-UHFFFAOYSA-N
MW385.96 g/mol
LogP3.44
Rot. Bonds4

About 2,2-dimethyl-N-[2-methyl-5-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]propanamide;hydrochloride

2,2-dimethyl-N-[2-methyl-5-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]propanamide;hydrochloride (PubChem CID 119938998) has the molecular formula C18H28ClN3O2S and a molecular weight of 385.96 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-methyl-5-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]propanamide;hydrochloride.

Molecular Properties

Compound Name2,2-dimethyl-N-[2-methyl-5-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]propanamide;hydrochloride
PubChem CID119938998
Molecular FormulaC18H28ClN3O2S
Molecular Weight385.96 g/mol
Exact Mass385.16
IUPAC Name2,2-dimethyl-N-[2-methyl-5-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]propanamide;hydrochloride
SMILESCc1ccc(NC(=O)CC2CSCCN2)cc1NC(=O)C(C)(C)C.Cl
InChIInChI=1S/C18H27N3O2S.ClH/c1-12-5-6-13(9-15(12)21-17(23)18(2,3)4)20-16(22)10-14-11-24-8-7-19-14;/h5-6,9,14,19H,7-8,10-11H2,1-4H3,(H,20,22)(H,21,23);1H
InChIKeyGLDMJOWVODMSBF-UHFFFAOYSA-N
XLogP3.44
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.96
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(methanesulfonamido)-4-methylphenyl]-2-thiomorpholin-3-ylacetamide
CID 119936303
N-(4-methyl-3-sulfamoylphenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935518
N-(3-iodo-4-methylphenyl)-2-thiomorpholin-3-ylacetamide
CID 66422026
N-(4-tert-butylphenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119934945
N-(4-fluoro-3-methylphenyl)-2-thiomorpholin-3-ylacetamide
CID 66420709
N-(3,5-dimethylphenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935026
N-(5-acetamido-2-methoxyphenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935224
N-[3-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]propanamide
CID 66422073
3-methyl-N-[4-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]butanamide;hydrochloride
CID 119936028
N-(3,5-difluorophenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935785
N-[4-methyl-3-(oxan-4-ylmethoxy)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119939630
N-(3-bromo-4-fluorophenyl)-2-thiomorpholin-3-ylacetamide
CID 115746725

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2-methyl-5-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]propanamide;hydrochloride?
The IUPAC name of 2,2-dimethyl-N-[2-methyl-5-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]propanamide;hydrochloride (CID 119938998) is 2,2-dimethyl-N-[2-methyl-5-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]propanamide;hydrochloride.
What is the SMILES notation for 2,2-dimethyl-N-[2-methyl-5-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]propanamide;hydrochloride?
The canonical SMILES for 2,2-dimethyl-N-[2-methyl-5-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]propanamide;hydrochloride is Cc1ccc(NC(=O)CC2CSCCN2)cc1NC(=O)C(C)(C)C.Cl.
What is the InChIKey of 2,2-dimethyl-N-[2-methyl-5-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]propanamide;hydrochloride?
The InChIKey is GLDMJOWVODMSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S.ClH/c1-12-5-6-13(9-15(12)21-17(23)18(2,3)4)20-16(22)10-14-11-24-8-7-19-14;/h5-6,9,14,19H,7-8,10-11H2,1-4H3,(H,20,22)(H,21,23);1H.
What are the key properties of 2,2-dimethyl-N-[2-methyl-5-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]propanamide;hydrochloride?
2,2-dimethyl-N-[2-methyl-5-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]propanamide;hydrochloride has a molecular weight of 385.96 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2-methyl-5-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]propanamide;hydrochloride is sourced from PubChem (CID 119938998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).