2-amino-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-phenylpropanamide;dihydrochloride

C18H29Cl2N3O2S — CID 119862768

IUPAC2-amino-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-phenylpropanamide;dihydrochloride
SMILESCl.Cl.NC(Cc1ccccc1)C(=O)NCC1(N2CCOCC2)CCSC1
InChIInChI=1S/C18H27N3O2S.2ClH/c19-16(12-15-4-2-1-3-5-15)17(22)20-13-18(6-11-24-14-18)21-7-9-23-10-8-21;;/h1-5,16H,6-14,19H2,(H,20,22);2*1H
InChIKeyBDBUXXZEFRVVKS-UHFFFAOYSA-N
MW422.42 g/mol
LogP1.72
Rot. Bonds6

About 2-amino-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-phenylpropanamide;dihydrochloride

2-amino-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-phenylpropanamide;dihydrochloride (PubChem CID 119862768) has the molecular formula C18H29Cl2N3O2S and a molecular weight of 422.42 g/mol. Its IUPAC name is 2-amino-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-phenylpropanamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-phenylpropanamide;dihydrochloride
PubChem CID119862768
Molecular FormulaC18H29Cl2N3O2S
Molecular Weight422.42 g/mol
Exact Mass421.14
IUPAC Name2-amino-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-phenylpropanamide;dihydrochloride
SMILESCl.Cl.NC(Cc1ccccc1)C(=O)NCC1(N2CCOCC2)CCSC1
InChIInChI=1S/C18H27N3O2S.2ClH/c19-16(12-15-4-2-1-3-5-15)17(22)20-13-18(6-11-24-14-18)21-7-9-23-10-8-21;;/h1-5,16H,6-14,19H2,(H,20,22);2*1H
InChIKeyBDBUXXZEFRVVKS-UHFFFAOYSA-N
XLogP1.72
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-hydroxyphenyl)-N-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]acetamide
CID 124727496
3-amino-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]butanamide;dihydrochloride
CID 119862806
2-benzhydryloxy-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]acetamide
CID 39154620
2-benzhydryloxy-N-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]acetamide
CID 39154623
benzyl N-[4-[(3-morpholin-4-ylthiolan-3-yl)methylamino]-4-oxobutyl]carbamate
CID 55842494
1-(3-acetylphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
CID 55696476
(2R)-2-amino-N-[(4-hydroxyoxan-4-yl)methyl]-3-phenylpropanamide
CID 81130811
2,6-difluoro-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]benzamide
CID 94667443
1-amino-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119862780
2-methoxy-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]benzamide
CID 39156035
2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110947889
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111174292

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-phenylpropanamide;dihydrochloride?
The IUPAC name of 2-amino-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-phenylpropanamide;dihydrochloride (CID 119862768) is 2-amino-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-phenylpropanamide;dihydrochloride.
What is the SMILES notation for 2-amino-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-phenylpropanamide;dihydrochloride?
The canonical SMILES for 2-amino-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-phenylpropanamide;dihydrochloride is Cl.Cl.NC(Cc1ccccc1)C(=O)NCC1(N2CCOCC2)CCSC1.
What is the InChIKey of 2-amino-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-phenylpropanamide;dihydrochloride?
The InChIKey is BDBUXXZEFRVVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S.2ClH/c19-16(12-15-4-2-1-3-5-15)17(22)20-13-18(6-11-24-14-18)21-7-9-23-10-8-21;;/h1-5,16H,6-14,19H2,(H,20,22);2*1H.
What are the key properties of 2-amino-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-phenylpropanamide;dihydrochloride?
2-amino-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-phenylpropanamide;dihydrochloride has a molecular weight of 422.42 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-phenylpropanamide;dihydrochloride is sourced from PubChem (CID 119862768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).