N-benzylsulfinyl-4-[4-[[2-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide

C32H34N4O3S — CID 170408655

IUPACN-benzylsulfinyl-4-[4-[[2-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
SMILESCCOc1cncc(-c2ccccc2CN2CCN(c3ccc(C(=O)NS(=O)Cc4ccccc4)cc3)CC2)c1
InChIInChI=1S/C32H34N4O3S/c1-2-39-30-20-28(21-33-22-30)31-11-7-6-10-27(31)23-35-16-18-36(19-17-35)29-14-12-26(13-15-29)32(37)34-40(38)24-25-8-4-3-5-9-25/h3-15,20-22H,2,16-19,23-24H2,1H3,(H,34,37)
InChIKeyGDYMRZBQFVYEBP-UHFFFAOYSA-N
MW554.72 g/mol
LogP5.06
Rot. Bonds10

About N-benzylsulfinyl-4-[4-[[2-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide

N-benzylsulfinyl-4-[4-[[2-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide (PubChem CID 170408655) has the molecular formula C32H34N4O3S and a molecular weight of 554.72 g/mol. Its IUPAC name is N-benzylsulfinyl-4-[4-[[2-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-benzylsulfinyl-4-[4-[[2-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
PubChem CID170408655
Molecular FormulaC32H34N4O3S
Molecular Weight554.72 g/mol
Exact Mass554.24
IUPAC NameN-benzylsulfinyl-4-[4-[[2-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
SMILESCCOc1cncc(-c2ccccc2CN2CCN(c3ccc(C(=O)NS(=O)Cc4ccccc4)cc3)CC2)c1
InChIInChI=1S/C32H34N4O3S/c1-2-39-30-20-28(21-33-22-30)31-11-7-6-10-27(31)23-35-16-18-36(19-17-35)29-14-12-26(13-15-29)32(37)34-40(38)24-25-8-4-3-5-9-25/h3-15,20-22H,2,16-19,23-24H2,1H3,(H,34,37)
InChIKeyGDYMRZBQFVYEBP-UHFFFAOYSA-N
XLogP5.06
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.72
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzylsulfanyl-4-[4-[[2-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 170408653
4-[4-[[4-(5-ethoxy-3-pyridinyl)naphthalen-1-yl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide
CID 169273397
1-[4-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]phenyl]ethanone
CID 171442940
4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169271564
N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 164571146
4-[4-[3-[2-(5-ethoxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N,N-diethylbenzamide
CID 169271476
N-tert-butylsulfonyl-4-[4-[[3-ethoxy-5-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169272117
4-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-propylbenzamide
CID 169271817
N-(1-adamantylmethyl)-4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]benzamide
CID 169271729
4-[4-[4-(5-ethoxy-3-pyridinyl)naphthalene-1-carbonyl]piperazin-1-yl]-N-propylbenzamide
CID 169271309
N-tert-butylsulfonyl-4-[4-[[4-(5-ethoxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]benzamide
CID 169271484
4-[4-[4-(5-ethoxy-3-pyridinyl)naphthalene-1-carbonyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide
CID 169273112

Frequently Asked Questions

What is the IUPAC name of N-benzylsulfinyl-4-[4-[[2-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide?
The IUPAC name of N-benzylsulfinyl-4-[4-[[2-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide (CID 170408655) is N-benzylsulfinyl-4-[4-[[2-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-benzylsulfinyl-4-[4-[[2-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-benzylsulfinyl-4-[4-[[2-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide is CCOc1cncc(-c2ccccc2CN2CCN(c3ccc(C(=O)NS(=O)Cc4ccccc4)cc3)CC2)c1.
What is the InChIKey of N-benzylsulfinyl-4-[4-[[2-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide?
The InChIKey is GDYMRZBQFVYEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O3S/c1-2-39-30-20-28(21-33-22-30)31-11-7-6-10-27(31)23-35-16-18-36(19-17-35)29-14-12-26(13-15-29)32(37)34-40(38)24-25-8-4-3-5-9-25/h3-15,20-22H,2,16-19,23-24H2,1H3,(H,34,37).
What are the key properties of N-benzylsulfinyl-4-[4-[[2-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide?
N-benzylsulfinyl-4-[4-[[2-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide has a molecular weight of 554.72 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylsulfinyl-4-[4-[[2-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 170408655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).