4-amino-5-chloro-2-methoxy-N-[[1-(3-phenylsulfanylpropyl)piperidin-4-yl]methyl]benzamide

C23H30ClN3O2S — CID 54506693

IUPAC4-amino-5-chloro-2-methoxy-N-[[1-(3-phenylsulfanylpropyl)piperidin-4-yl]methyl]benzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCSc2ccccc2)CC1
InChIInChI=1S/C23H30ClN3O2S/c1-29-22-15-21(25)20(24)14-19(22)23(28)26-16-17-8-11-27(12-9-17)10-5-13-30-18-6-3-2-4-7-18/h2-4,6-7,14-15,17H,5,8-13,16,25H2,1H3,(H,26,28)
InChIKeyYGFFTDVGWAJOTK-UHFFFAOYSA-N
MW448.03 g/mol
LogP4.55
Rot. Bonds9

About 4-amino-5-chloro-2-methoxy-N-[[1-(3-phenylsulfanylpropyl)piperidin-4-yl]methyl]benzamide

4-amino-5-chloro-2-methoxy-N-[[1-(3-phenylsulfanylpropyl)piperidin-4-yl]methyl]benzamide (PubChem CID 54506693) has the molecular formula C23H30ClN3O2S and a molecular weight of 448.03 g/mol. Its IUPAC name is 4-amino-5-chloro-2-methoxy-N-[[1-(3-phenylsulfanylpropyl)piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-amino-5-chloro-2-methoxy-N-[[1-(3-phenylsulfanylpropyl)piperidin-4-yl]methyl]benzamide
PubChem CID54506693
Molecular FormulaC23H30ClN3O2S
Molecular Weight448.03 g/mol
Exact Mass447.17
IUPAC Name4-amino-5-chloro-2-methoxy-N-[[1-(3-phenylsulfanylpropyl)piperidin-4-yl]methyl]benzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCSc2ccccc2)CC1
InChIInChI=1S/C23H30ClN3O2S/c1-29-22-15-21(25)20(24)14-19(22)23(28)26-16-17-8-11-27(12-9-17)10-5-13-30-18-6-3-2-4-7-18/h2-4,6-7,14-15,17H,5,8-13,16,25H2,1H3,(H,26,28)
InChIKeyYGFFTDVGWAJOTK-UHFFFAOYSA-N
XLogP4.55
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.03
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[[1-(4-benzylsulfonylbutyl)piperidin-4-yl]methyl]-5-chloro-2-methoxybenzamide
CID 54165330
4-amino-5-chloro-N-[[1-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 54379569
4-amino-5-chloro-N-[[1-[(2S)-2-hydroxy-2-phenylethyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 45275446
4-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]butanoic acid
CID 18981916
2-[4-[[(2-fluorobenzoyl)amino]methyl]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 42625656
4-amino-5-chloro-N-[[1-[6-(diethylamino)hexyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 54117469
4-amino-5-chloro-N-[[1-[5-(cyclohexylmethoxy)pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide;hydrochloride
CID 70076286
CID 59280146
CID 59280146
N-[6-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]hexyl]-1-methylindole-3-carboxamide
CID 54404871
4-amino-5-chloro-2-methoxy-N-[[(3R)-1-[6-(phenylcarbamoylamino)hexyl]pyrrolidin-3-yl]methyl]benzamide
CID 22941690
4-amino-5-chloro-2-methoxy-N-[[1-[6-(1-methylindol-3-yl)-6-oxohexyl]piperidin-4-yl]methyl]benzamide
CID 10029792
N-[[1-(5-acetamidopentyl)pyrrolidin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide
CID 15840963

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-2-methoxy-N-[[1-(3-phenylsulfanylpropyl)piperidin-4-yl]methyl]benzamide?
The IUPAC name of 4-amino-5-chloro-2-methoxy-N-[[1-(3-phenylsulfanylpropyl)piperidin-4-yl]methyl]benzamide (CID 54506693) is 4-amino-5-chloro-2-methoxy-N-[[1-(3-phenylsulfanylpropyl)piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 4-amino-5-chloro-2-methoxy-N-[[1-(3-phenylsulfanylpropyl)piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 4-amino-5-chloro-2-methoxy-N-[[1-(3-phenylsulfanylpropyl)piperidin-4-yl]methyl]benzamide is COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCSc2ccccc2)CC1.
What is the InChIKey of 4-amino-5-chloro-2-methoxy-N-[[1-(3-phenylsulfanylpropyl)piperidin-4-yl]methyl]benzamide?
The InChIKey is YGFFTDVGWAJOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O2S/c1-29-22-15-21(25)20(24)14-19(22)23(28)26-16-17-8-11-27(12-9-17)10-5-13-30-18-6-3-2-4-7-18/h2-4,6-7,14-15,17H,5,8-13,16,25H2,1H3,(H,26,28).
What are the key properties of 4-amino-5-chloro-2-methoxy-N-[[1-(3-phenylsulfanylpropyl)piperidin-4-yl]methyl]benzamide?
4-amino-5-chloro-2-methoxy-N-[[1-(3-phenylsulfanylpropyl)piperidin-4-yl]methyl]benzamide has a molecular weight of 448.03 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-2-methoxy-N-[[1-(3-phenylsulfanylpropyl)piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 54506693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).