2-amino-4-methylsulfanyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]butanamide;hydrochloride

C18H28ClN3O2S — CID 119274105

IUPAC2-amino-4-methylsulfanyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]butanamide;hydrochloride
SMILESCSCCC(N)C(=O)NCc1ccc(C(=O)N2CCCCC2)cc1.Cl
InChIInChI=1S/C18H27N3O2S.ClH/c1-24-12-9-16(19)17(22)20-13-14-5-7-15(8-6-14)18(23)21-10-3-2-4-11-21;/h5-8,16H,2-4,9-13,19H2,1H3,(H,20,22);1H
InChIKeyIUGKNSNBBPYRCW-UHFFFAOYSA-N
MW385.96 g/mol
LogP2.43
Rot. Bonds7

About 2-amino-4-methylsulfanyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]butanamide;hydrochloride

2-amino-4-methylsulfanyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]butanamide;hydrochloride (PubChem CID 119274105) has the molecular formula C18H28ClN3O2S and a molecular weight of 385.96 g/mol. Its IUPAC name is 2-amino-4-methylsulfanyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]butanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-4-methylsulfanyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]butanamide;hydrochloride
PubChem CID119274105
Molecular FormulaC18H28ClN3O2S
Molecular Weight385.96 g/mol
Exact Mass385.16
IUPAC Name2-amino-4-methylsulfanyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]butanamide;hydrochloride
SMILESCSCCC(N)C(=O)NCc1ccc(C(=O)N2CCCCC2)cc1.Cl
InChIInChI=1S/C18H27N3O2S.ClH/c1-24-12-9-16(19)17(22)20-13-14-5-7-15(8-6-14)18(23)21-10-3-2-4-11-21;/h5-8,16H,2-4,9-13,19H2,1H3,(H,20,22);1H
InChIKeyIUGKNSNBBPYRCW-UHFFFAOYSA-N
XLogP2.43
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.96
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-4-methylsulfanyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]butanamide
CID 91762949
4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-methylbenzamide
CID 61250668
(2S)-2-amino-N-[(4-aminophenyl)methyl]-4-methylsulfanylbutanamide
CID 23598003
[4-(piperidine-1-carbonyl)phenyl]methylurea
CID 51073375
(2R)-2-amino-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 104906766
(2R)-2-amino-N-(furan-3-ylmethyl)-4-methylsulfanylbutanamide
CID 104909117
2-methyl-1-(4-methylsulfanylbutyl)-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111626697
1-amino-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 119694800
(2S)-2-amino-N-[[4-(4-fluorophenoxy)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119274865
1-amino-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 119274102
(2S)-2-amino-4-methylsulfanyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]butanamide;hydrochloride
CID 119285826
2-amino-N-[4-(pyrrolidine-1-carbonyl)phenyl]pentanamide;hydrochloride
CID 119278079

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfanyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]butanamide;hydrochloride?
The IUPAC name of 2-amino-4-methylsulfanyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]butanamide;hydrochloride (CID 119274105) is 2-amino-4-methylsulfanyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]butanamide;hydrochloride.
What is the SMILES notation for 2-amino-4-methylsulfanyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]butanamide;hydrochloride?
The canonical SMILES for 2-amino-4-methylsulfanyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]butanamide;hydrochloride is CSCCC(N)C(=O)NCc1ccc(C(=O)N2CCCCC2)cc1.Cl.
What is the InChIKey of 2-amino-4-methylsulfanyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]butanamide;hydrochloride?
The InChIKey is IUGKNSNBBPYRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S.ClH/c1-24-12-9-16(19)17(22)20-13-14-5-7-15(8-6-14)18(23)21-10-3-2-4-11-21;/h5-8,16H,2-4,9-13,19H2,1H3,(H,20,22);1H.
What are the key properties of 2-amino-4-methylsulfanyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]butanamide;hydrochloride?
2-amino-4-methylsulfanyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]butanamide;hydrochloride has a molecular weight of 385.96 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfanyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]butanamide;hydrochloride is sourced from PubChem (CID 119274105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).