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

C32H34N4O2S — CID 170408653

IUPACN-benzylsulfanyl-4-[4-[[2-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
SMILESCCOc1cncc(-c2ccccc2CN2CCN(c3ccc(C(=O)NSCc4ccccc4)cc3)CC2)c1
InChIInChI=1S/C32H34N4O2S/c1-2-38-30-20-28(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)34-39-24-25-8-4-3-5-9-25/h3-15,20-22H,2,16-19,23-24H2,1H3,(H,34,37)
InChIKeyMTNQWMWUCRPWKA-UHFFFAOYSA-N
MW538.72 g/mol
LogP6.05
Rot. Bonds10

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

N-benzylsulfanyl-4-[4-[[2-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide (PubChem CID 170408653) has the molecular formula C32H34N4O2S and a molecular weight of 538.72 g/mol. Its IUPAC name is N-benzylsulfanyl-4-[4-[[2-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-benzylsulfanyl-4-[4-[[2-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
PubChem CID170408653
Molecular FormulaC32H34N4O2S
Molecular Weight538.72 g/mol
Exact Mass538.24
IUPAC NameN-benzylsulfanyl-4-[4-[[2-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
SMILESCCOc1cncc(-c2ccccc2CN2CCN(c3ccc(C(=O)NSCc4ccccc4)cc3)CC2)c1
InChIInChI=1S/C32H34N4O2S/c1-2-38-30-20-28(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)34-39-24-25-8-4-3-5-9-25/h3-15,20-22H,2,16-19,23-24H2,1H3,(H,34,37)
InChIKeyMTNQWMWUCRPWKA-UHFFFAOYSA-N
XLogP6.05
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.72
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzylsulfinyl-4-[4-[[2-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 170408655
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
N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 164571146
4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169271564
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-benzylsulfonyl-4-[4-[[2-(5-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]methyl]piperazin-1-yl]benzamide
CID 170349838
N-tert-butylsulfonyl-4-[4-[[4-(5-ethoxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]benzamide
CID 169271484

Frequently Asked Questions

What is the IUPAC name of N-benzylsulfanyl-4-[4-[[2-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide?
The IUPAC name of N-benzylsulfanyl-4-[4-[[2-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide (CID 170408653) is N-benzylsulfanyl-4-[4-[[2-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-benzylsulfanyl-4-[4-[[2-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-benzylsulfanyl-4-[4-[[2-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide is CCOc1cncc(-c2ccccc2CN2CCN(c3ccc(C(=O)NSCc4ccccc4)cc3)CC2)c1.
What is the InChIKey of N-benzylsulfanyl-4-[4-[[2-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide?
The InChIKey is MTNQWMWUCRPWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O2S/c1-2-38-30-20-28(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)34-39-24-25-8-4-3-5-9-25/h3-15,20-22H,2,16-19,23-24H2,1H3,(H,34,37).
What are the key properties of N-benzylsulfanyl-4-[4-[[2-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide?
N-benzylsulfanyl-4-[4-[[2-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide has a molecular weight of 538.72 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylsulfanyl-4-[4-[[2-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 170408653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).