4-[3-(4-chlorophenyl)sulfanylpyrazin-2-yl]oxy-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide

C26H29ClN4O2S — CID 92883206

IUPAC4-[3-(4-chlorophenyl)sulfanylpyrazin-2-yl]oxy-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide
SMILESC[C@H]1CCCN(CCCNC(=O)c2ccc(Oc3nccnc3Sc3ccc(Cl)cc3)cc2)C1
InChIInChI=1S/C26H29ClN4O2S/c1-19-4-2-16-31(18-19)17-3-13-28-24(32)20-5-9-22(10-6-20)33-25-26(30-15-14-29-25)34-23-11-7-21(27)8-12-23/h5-12,14-15,19H,2-4,13,16-18H2,1H3,(H,28,32)/t19-/m0/s1
InChIKeyIJWOZCITLCGLCP-IBGZPJMESA-N
MW497.06 g/mol
LogP5.93
Rot. Bonds9

About 4-[3-(4-chlorophenyl)sulfanylpyrazin-2-yl]oxy-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide

4-[3-(4-chlorophenyl)sulfanylpyrazin-2-yl]oxy-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide (PubChem CID 92883206) has the molecular formula C26H29ClN4O2S and a molecular weight of 497.06 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)sulfanylpyrazin-2-yl]oxy-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)sulfanylpyrazin-2-yl]oxy-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide
PubChem CID92883206
Molecular FormulaC26H29ClN4O2S
Molecular Weight497.06 g/mol
Exact Mass496.17
IUPAC Name4-[3-(4-chlorophenyl)sulfanylpyrazin-2-yl]oxy-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide
SMILESC[C@H]1CCCN(CCCNC(=O)c2ccc(Oc3nccnc3Sc3ccc(Cl)cc3)cc2)C1
InChIInChI=1S/C26H29ClN4O2S/c1-19-4-2-16-31(18-19)17-3-13-28-24(32)20-5-9-22(10-6-20)33-25-26(30-15-14-29-25)34-23-11-7-21(27)8-12-23/h5-12,14-15,19H,2-4,13,16-18H2,1H3,(H,28,32)/t19-/m0/s1
InChIKeyIJWOZCITLCGLCP-IBGZPJMESA-N
XLogP5.93
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.06
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-methylpiperidin-1-yl)butyl]-4-(2,2,2-trifluoroethoxy)benzamide
CID 55717539
4-[[(3R)-3-methylpiperidin-1-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 94022373
4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 94022375
3,4-dimethyl-N-[3-(3-methylpiperidin-1-yl)propyl]benzamide
CID 133264409
3,4-dimethyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]benzamide
CID 94119693
4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 92672834
2,3-bis(4-methoxyphenyl)-N-[3-(3-methylpiperidin-1-yl)propyl]quinoxaline-6-carboxamide
CID 20967727
4-chloro-2-fluoro-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide
CID 94119720
N-[4-(3-methylpiperidin-1-yl)butyl]naphthalene-2-carboxamide
CID 51115800
4-[(3-methylpiperidin-1-yl)methyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 43905022
4-chloro-N-[5-[3-(3-methylpiperidin-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133186811
1-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
CID 7067763

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)sulfanylpyrazin-2-yl]oxy-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide?
The IUPAC name of 4-[3-(4-chlorophenyl)sulfanylpyrazin-2-yl]oxy-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide (CID 92883206) is 4-[3-(4-chlorophenyl)sulfanylpyrazin-2-yl]oxy-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide.
What is the SMILES notation for 4-[3-(4-chlorophenyl)sulfanylpyrazin-2-yl]oxy-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide?
The canonical SMILES for 4-[3-(4-chlorophenyl)sulfanylpyrazin-2-yl]oxy-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide is C[C@H]1CCCN(CCCNC(=O)c2ccc(Oc3nccnc3Sc3ccc(Cl)cc3)cc2)C1.
What is the InChIKey of 4-[3-(4-chlorophenyl)sulfanylpyrazin-2-yl]oxy-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide?
The InChIKey is IJWOZCITLCGLCP-IBGZPJMESA-N. The full InChI is InChI=1S/C26H29ClN4O2S/c1-19-4-2-16-31(18-19)17-3-13-28-24(32)20-5-9-22(10-6-20)33-25-26(30-15-14-29-25)34-23-11-7-21(27)8-12-23/h5-12,14-15,19H,2-4,13,16-18H2,1H3,(H,28,32)/t19-/m0/s1.
What are the key properties of 4-[3-(4-chlorophenyl)sulfanylpyrazin-2-yl]oxy-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide?
4-[3-(4-chlorophenyl)sulfanylpyrazin-2-yl]oxy-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide has a molecular weight of 497.06 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)sulfanylpyrazin-2-yl]oxy-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide is sourced from PubChem (CID 92883206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).