3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylsulfanyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide

C27H29Cl2N3O2S — CID 22052452

IUPAC3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylsulfanyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESCSc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H29Cl2N3O2S/c1-35-26-5-3-21(16-25(26)34-15-10-20-2-4-22(28)17-24(20)29)27(33)31-18-19-8-13-32(14-9-19)23-6-11-30-12-7-23/h2-7,11-12,16-17,19H,8-10,13-15,18H2,1H3,(H,31,33)
InChIKeyBCQQWWXAOHPASE-UHFFFAOYSA-N
MW530.52 g/mol
LogP6.38
Rot. Bonds9

About 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylsulfanyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide

3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylsulfanyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (PubChem CID 22052452) has the molecular formula C27H29Cl2N3O2S and a molecular weight of 530.52 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylsulfanyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylsulfanyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
PubChem CID22052452
Molecular FormulaC27H29Cl2N3O2S
Molecular Weight530.52 g/mol
Exact Mass529.14
IUPAC Name3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylsulfanyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESCSc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H29Cl2N3O2S/c1-35-26-5-3-21(16-25(26)34-15-10-20-2-4-22(28)17-24(20)29)27(33)31-18-19-8-13-32(14-9-19)23-6-11-30-12-7-23/h2-7,11-12,16-17,19H,8-10,13-15,18H2,1H3,(H,31,33)
InChIKeyBCQQWWXAOHPASE-UHFFFAOYSA-N
XLogP6.38
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.52
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylsulfanyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylsulfanyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (CID 22052452) is 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylsulfanyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylsulfanyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylsulfanyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is CSc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylsulfanyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The InChIKey is BCQQWWXAOHPASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O2S/c1-35-26-5-3-21(16-25(26)34-15-10-20-2-4-22(28)17-24(20)29)27(33)31-18-19-8-13-32(14-9-19)23-6-11-30-12-7-23/h2-7,11-12,16-17,19H,8-10,13-15,18H2,1H3,(H,31,33).
What are the key properties of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylsulfanyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylsulfanyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide has a molecular weight of 530.52 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylsulfanyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 22052452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).