2-amino-3-methyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]pentanamide;dihydrochloride

C18H31Cl2N3OS — CID 119870106

IUPAC2-amino-3-methyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]pentanamide;dihydrochloride
SMILESCCC(C)C(N)C(=O)Nc1cccc(CN2CCSCC2)c1C.Cl.Cl
InChIInChI=1S/C18H29N3OS.2ClH/c1-4-13(2)17(19)18(22)20-16-7-5-6-15(14(16)3)12-21-8-10-23-11-9-21;;/h5-7,13,17H,4,8-12,19H2,1-3H3,(H,20,22);2*1H
InChIKeyVZPMTLSOTWGBRT-UHFFFAOYSA-N
MW408.44 g/mol
LogP3.70
Rot. Bonds6

About 2-amino-3-methyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]pentanamide;dihydrochloride

2-amino-3-methyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]pentanamide;dihydrochloride (PubChem CID 119870106) has the molecular formula C18H31Cl2N3OS and a molecular weight of 408.44 g/mol. Its IUPAC name is 2-amino-3-methyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]pentanamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-3-methyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]pentanamide;dihydrochloride
PubChem CID119870106
Molecular FormulaC18H31Cl2N3OS
Molecular Weight408.44 g/mol
Exact Mass407.16
IUPAC Name2-amino-3-methyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]pentanamide;dihydrochloride
SMILESCCC(C)C(N)C(=O)Nc1cccc(CN2CCSCC2)c1C.Cl.Cl
InChIInChI=1S/C18H29N3OS.2ClH/c1-4-13(2)17(19)18(22)20-16-7-5-6-15(14(16)3)12-21-8-10-23-11-9-21;;/h5-7,13,17H,4,8-12,19H2,1-3H3,(H,20,22);2*1H
InChIKeyVZPMTLSOTWGBRT-UHFFFAOYSA-N
XLogP3.70
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-methyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]propanamide;dihydrochloride
CID 119870046
2-amino-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-3-phenylpropanamide
CID 119870055
2-amino-3-methyl-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]pentanamide
CID 119793659
2-(2-methoxyethylamino)-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]acetamide
CID 119870115
1-amino-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]cyclohexane-1-carboxamide
CID 119870109
(2S)-2-amino-N-(3-bromo-2-methylphenyl)-3-methylpentanamide
CID 103832917
2-(2-methylphenyl)sulfanyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]acetamide
CID 47086736
(2S,3S)-2-amino-3-methyl-N-(2-methyl-3-sulfamoylphenyl)pentanamide
CID 61164806
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-methylbenzamide
CID 61180394
4-methyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]thiophene-3-carboxamide
CID 122146673
3,4-dimethyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]benzamide
CID 49008896
N-[3-[(2-amino-3-methylpentanoyl)amino]-2-methylphenyl]benzamide;hydrochloride
CID 119740914

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]pentanamide;dihydrochloride?
The IUPAC name of 2-amino-3-methyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]pentanamide;dihydrochloride (CID 119870106) is 2-amino-3-methyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]pentanamide;dihydrochloride.
What is the SMILES notation for 2-amino-3-methyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]pentanamide;dihydrochloride?
The canonical SMILES for 2-amino-3-methyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]pentanamide;dihydrochloride is CCC(C)C(N)C(=O)Nc1cccc(CN2CCSCC2)c1C.Cl.Cl.
What is the InChIKey of 2-amino-3-methyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]pentanamide;dihydrochloride?
The InChIKey is VZPMTLSOTWGBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS.2ClH/c1-4-13(2)17(19)18(22)20-16-7-5-6-15(14(16)3)12-21-8-10-23-11-9-21;;/h5-7,13,17H,4,8-12,19H2,1-3H3,(H,20,22);2*1H.
What are the key properties of 2-amino-3-methyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]pentanamide;dihydrochloride?
2-amino-3-methyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]pentanamide;dihydrochloride has a molecular weight of 408.44 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]pentanamide;dihydrochloride is sourced from PubChem (CID 119870106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).