3-amino-N-[[1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride

C18H27Cl2N3O2S — CID 120578888

IUPAC3-amino-N-[[1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride
SMILESCl.NCCC(=O)NCC1CCCCN1C(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C18H26ClN3O2S.ClH/c19-15-6-4-14(5-7-15)12-25-13-18(24)22-10-2-1-3-16(22)11-21-17(23)8-9-20;/h4-7,16H,1-3,8-13,20H2,(H,21,23);1H
InChIKeyBXBQVAWVWFLOJN-UHFFFAOYSA-N
MW420.41 g/mol
LogP2.84
Rot. Bonds8

About 3-amino-N-[[1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride

3-amino-N-[[1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride (PubChem CID 120578888) has the molecular formula C18H27Cl2N3O2S and a molecular weight of 420.41 g/mol. Its IUPAC name is 3-amino-N-[[1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[[1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride
PubChem CID120578888
Molecular FormulaC18H27Cl2N3O2S
Molecular Weight420.41 g/mol
Exact Mass419.12
IUPAC Name3-amino-N-[[1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride
SMILESCl.NCCC(=O)NCC1CCCCN1C(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C18H26ClN3O2S.ClH/c19-15-6-4-14(5-7-15)12-25-13-18(24)22-10-2-1-3-16(22)11-21-17(23)8-9-20;/h4-7,16H,1-3,8-13,20H2,(H,21,23);1H
InChIKeyBXBQVAWVWFLOJN-UHFFFAOYSA-N
XLogP2.84
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[[1-[2-(4-chlorophenyl)acetyl]piperidin-2-yl]methyl]propanamide
CID 120578635
3-amino-N-[[1-[3-(4-chlorophenoxy)propanoyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120578788
2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421418
3-amino-N-[[1-(4-phenylbutanoyl)piperidin-2-yl]methyl]propanamide
CID 120579429
3-amino-N-[[1-[2-(4-bromophenyl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120578254
3-amino-N-[[1-[2-(4-methylphenyl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579244
3-amino-N-[[1-(3-naphthalen-2-ylpropanoyl)piperidin-2-yl]methyl]propanamide
CID 120579103
3-amino-N-[[1-(4-oxo-4-phenylbutanoyl)piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579480
3-amino-N-[[1-[2-(4-nitrophenyl)sulfanylacetyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579500
3-amino-N-[[1-(3-cyclopentylpropanoyl)piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579242
3-amino-N-[[1-[2-(2,5-difluorophenyl)acetyl]piperidin-2-yl]methyl]propanamide
CID 120578823
3-amino-N-[[1-(4-chloro-2-fluorobenzoyl)piperidin-2-yl]methyl]propanamide
CID 120580015

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
The IUPAC name of 3-amino-N-[[1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride (CID 120578888) is 3-amino-N-[[1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[[1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[[1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride is Cl.NCCC(=O)NCC1CCCCN1C(=O)CSCc1ccc(Cl)cc1.
What is the InChIKey of 3-amino-N-[[1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
The InChIKey is BXBQVAWVWFLOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O2S.ClH/c19-15-6-4-14(5-7-15)12-25-13-18(24)22-10-2-1-3-16(22)11-21-17(23)8-9-20;/h4-7,16H,1-3,8-13,20H2,(H,21,23);1H.
What are the key properties of 3-amino-N-[[1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
3-amino-N-[[1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride has a molecular weight of 420.41 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride is sourced from PubChem (CID 120578888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).