3-amino-2-methyl-3-phenyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]propanamide;dihydrochloride

C22H31Cl2N3OS — CID 119869844

IUPAC3-amino-2-methyl-3-phenyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]propanamide;dihydrochloride
SMILESCC(C(=O)Nc1ccc(CCN2CCSCC2)cc1)C(N)c1ccccc1.Cl.Cl
InChIInChI=1S/C22H29N3OS.2ClH/c1-17(21(23)19-5-3-2-4-6-19)22(26)24-20-9-7-18(8-10-20)11-12-25-13-15-27-16-14-25;;/h2-10,17,21H,11-16,23H2,1H3,(H,24,26);2*1H
InChIKeyXCRQFNRQFBHBJO-UHFFFAOYSA-N
MW456.48 g/mol
LogP4.40
Rot. Bonds7

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

3-amino-2-methyl-3-phenyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]propanamide;dihydrochloride (PubChem CID 119869844) has the molecular formula C22H31Cl2N3OS and a molecular weight of 456.48 g/mol. Its IUPAC name is 3-amino-2-methyl-3-phenyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-2-methyl-3-phenyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]propanamide;dihydrochloride
PubChem CID119869844
Molecular FormulaC22H31Cl2N3OS
Molecular Weight456.48 g/mol
Exact Mass455.16
IUPAC Name3-amino-2-methyl-3-phenyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]propanamide;dihydrochloride
SMILESCC(C(=O)Nc1ccc(CCN2CCSCC2)cc1)C(N)c1ccccc1.Cl.Cl
InChIInChI=1S/C22H29N3OS.2ClH/c1-17(21(23)19-5-3-2-4-6-19)22(26)24-20-9-7-18(8-10-20)11-12-25-13-15-27-16-14-25;;/h2-10,17,21H,11-16,23H2,1H3,(H,24,26);2*1H
InChIKeyXCRQFNRQFBHBJO-UHFFFAOYSA-N
XLogP4.40
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-2-methyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]butanamide;dihydrochloride
CID 120503508
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CID 119869951
3-amino-N-(4-ethylphenyl)-2-methyl-3-phenylpropanamide
CID 80546370
2,2-diphenyl-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]acetamide
CID 60575227
N-[1-oxo-1-[4-(2-thiomorpholin-4-ylethyl)anilino]propan-2-yl]furan-2-carboxamide
CID 49058408
3-amino-2-methyl-N-[4-(methylsulfanylmethyl)phenyl]-3-phenylpropanamide
CID 119769536
3-amino-2-methyl-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-3-phenylpropanamide
CID 119844935
N-(2-methylphenyl)-2-[4-(2-thiomorpholin-4-ylethyl)anilino]propanamide
CID 48947382
3-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-2-methyl-3-phenylpropanamide;hydrochloride
CID 119719016
2-amino-2-phenyl-N-(2-thiomorpholin-4-ylethyl)acetamide;dihydrochloride
CID 119853604
1-[1-(4-chlorophenyl)ethyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
CID 60606653
2-amino-3-phenyl-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]propanamide
CID 119862104

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-3-phenyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]propanamide;dihydrochloride?
The IUPAC name of 3-amino-2-methyl-3-phenyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]propanamide;dihydrochloride (CID 119869844) is 3-amino-2-methyl-3-phenyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]propanamide;dihydrochloride.
What is the SMILES notation for 3-amino-2-methyl-3-phenyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]propanamide;dihydrochloride?
The canonical SMILES for 3-amino-2-methyl-3-phenyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]propanamide;dihydrochloride is CC(C(=O)Nc1ccc(CCN2CCSCC2)cc1)C(N)c1ccccc1.Cl.Cl.
What is the InChIKey of 3-amino-2-methyl-3-phenyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]propanamide;dihydrochloride?
The InChIKey is XCRQFNRQFBHBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3OS.2ClH/c1-17(21(23)19-5-3-2-4-6-19)22(26)24-20-9-7-18(8-10-20)11-12-25-13-15-27-16-14-25;;/h2-10,17,21H,11-16,23H2,1H3,(H,24,26);2*1H.
What are the key properties of 3-amino-2-methyl-3-phenyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]propanamide;dihydrochloride?
3-amino-2-methyl-3-phenyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]propanamide;dihydrochloride has a molecular weight of 456.48 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-3-phenyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]propanamide;dihydrochloride is sourced from PubChem (CID 119869844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).