3-(4-methoxyphenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide

C21H29N5O2S — CID 39541065

IUPAC3-(4-methoxyphenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide
SMILESCOc1ccc(SCCC(=O)NCCCN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C21H29N5O2S/c1-28-18-4-6-19(7-5-18)29-17-8-20(27)22-11-3-12-25-13-15-26(16-14-25)21-23-9-2-10-24-21/h2,4-7,9-10H,3,8,11-17H2,1H3,(H,22,27)
InChIKeyHKZQADUGEDAXQS-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.30
Rot. Bonds10

About 3-(4-methoxyphenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide

3-(4-methoxyphenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide (PubChem CID 39541065) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide
PubChem CID39541065
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name3-(4-methoxyphenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide
SMILESCOc1ccc(SCCC(=O)NCCCN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C21H29N5O2S/c1-28-18-4-6-19(7-5-18)29-17-8-20(27)22-11-3-12-25-13-15-26(16-14-25)21-23-9-2-10-24-21/h2,4-7,9-10H,3,8,11-17H2,1H3,(H,22,27)
InChIKeyHKZQADUGEDAXQS-UHFFFAOYSA-N
XLogP2.30
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methoxyphenoxy)ethyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 109030502
2-(4-fluorophenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 39540021
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 39983244
2-(4-methylphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 39539907
3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide;trihydrochloride
CID 119901328
N-[2-(4-methoxyphenoxy)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 109004850
2-bromo-5-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 39539971
3-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 31413337
3-cyclopentyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide
CID 39539501
2-(4-fluorophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 39540125
2-(methylamino)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide;hydrochloride
CID 120703590
3-(4-methoxyphenyl)-N-[3-[4-[3-[3-(4-methoxyphenyl)propanoylamino]propyl]piperazin-1-yl]propyl]propanamide
CID 4085805

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide?
The IUPAC name of 3-(4-methoxyphenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide (CID 39541065) is 3-(4-methoxyphenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide?
The canonical SMILES for 3-(4-methoxyphenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide is COc1ccc(SCCC(=O)NCCCN2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide?
The InChIKey is HKZQADUGEDAXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-28-18-4-6-19(7-5-18)29-17-8-20(27)22-11-3-12-25-13-15-26(16-14-25)21-23-9-2-10-24-21/h2,4-7,9-10H,3,8,11-17H2,1H3,(H,22,27).
What are the key properties of 3-(4-methoxyphenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide?
3-(4-methoxyphenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide has a molecular weight of 415.56 g/mol, XLogP of 2.30, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide is sourced from PubChem (CID 39541065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).