N-(2-amino-1-cyclohexylethyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride

C17H29Cl2N3OS — CID 119591648

IUPACN-(2-amino-1-cyclohexylethyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride
SMILESCl.Cl.NCC(NC(=O)CCSCc1ccccn1)C1CCCCC1
InChIInChI=1S/C17H27N3OS.2ClH/c18-12-16(14-6-2-1-3-7-14)20-17(21)9-11-22-13-15-8-4-5-10-19-15;;/h4-5,8,10,14,16H,1-3,6-7,9,11-13,18H2,(H,20,21);2*1H
InChIKeyUNIGBLXTIDMZIO-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.57
Rot. Bonds8

About N-(2-amino-1-cyclohexylethyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride

N-(2-amino-1-cyclohexylethyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride (PubChem CID 119591648) has the molecular formula C17H29Cl2N3OS and a molecular weight of 394.41 g/mol. Its IUPAC name is N-(2-amino-1-cyclohexylethyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride.

Molecular Properties

Compound NameN-(2-amino-1-cyclohexylethyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride
PubChem CID119591648
Molecular FormulaC17H29Cl2N3OS
Molecular Weight394.41 g/mol
Exact Mass393.14
IUPAC NameN-(2-amino-1-cyclohexylethyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride
SMILESCl.Cl.NCC(NC(=O)CCSCc1ccccn1)C1CCCCC1
InChIInChI=1S/C17H27N3OS.2ClH/c18-12-16(14-6-2-1-3-7-14)20-17(21)9-11-22-13-15-8-4-5-10-19-15;;/h4-5,8,10,14,16H,1-3,6-7,9,11-13,18H2,(H,20,21);2*1H
InChIKeyUNIGBLXTIDMZIO-UHFFFAOYSA-N
XLogP3.57
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-1-cyclohexylethyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide
CID 119591649
N-(2-amino-1-cyclohexylethyl)-3-phenylpropanamide;hydrochloride
CID 119260925
N-(2-amino-1-cyclohexylethyl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide;dihydrochloride
CID 119591258
N-(3-aminopropyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide
CID 119408369
N-[2-(methylamino)propyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride
CID 120831636
N-(2-amino-1-cyclohexylethyl)-3-butylsulfanylpropanamide
CID 119592153
N-(2-amino-1-cyclopropylethyl)pyridine-2-carboxamide;dihydrochloride
CID 119617299
N-[2-(methylamino)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride
CID 119503687
N-(2-amino-1-cyclohexylethyl)-3-(4-methylphenyl)propanamide;hydrochloride
CID 119589025
N-[4-[(2-amino-1-cyclohexylethyl)amino]-4-oxobutyl]benzamide
CID 119591993
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide
CID 94817882
N-(2-methylpiperidin-4-yl)-3-(pyridin-2-ylmethylsulfanyl)propanamide
CID 120602148

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclohexylethyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride?
The IUPAC name of N-(2-amino-1-cyclohexylethyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride (CID 119591648) is N-(2-amino-1-cyclohexylethyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride.
What is the SMILES notation for N-(2-amino-1-cyclohexylethyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride?
The canonical SMILES for N-(2-amino-1-cyclohexylethyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride is Cl.Cl.NCC(NC(=O)CCSCc1ccccn1)C1CCCCC1.
What is the InChIKey of N-(2-amino-1-cyclohexylethyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride?
The InChIKey is UNIGBLXTIDMZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS.2ClH/c18-12-16(14-6-2-1-3-7-14)20-17(21)9-11-22-13-15-8-4-5-10-19-15;;/h4-5,8,10,14,16H,1-3,6-7,9,11-13,18H2,(H,20,21);2*1H.
What are the key properties of N-(2-amino-1-cyclohexylethyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride?
N-(2-amino-1-cyclohexylethyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride has a molecular weight of 394.41 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclohexylethyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride is sourced from PubChem (CID 119591648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).