2-(4-methoxyphenyl)sulfanyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide

C26H29N5O3S — CID 55873034

IUPAC2-(4-methoxyphenyl)sulfanyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide
SMILESCOc1ccc(SC(C)C(=O)Nc2ccc(CC(=O)N3CCN(c4ncccn4)CC3)cc2)cc1
InChIInChI=1S/C26H29N5O3S/c1-19(35-23-10-8-22(34-2)9-11-23)25(33)29-21-6-4-20(5-7-21)18-24(32)30-14-16-31(17-15-30)26-27-12-3-13-28-26/h3-13,19H,14-18H2,1-2H3,(H,29,33)
InChIKeyHVYLPGQDRKCZGN-UHFFFAOYSA-N
MW491.62 g/mol
LogP3.50
Rot. Bonds8

About 2-(4-methoxyphenyl)sulfanyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide

2-(4-methoxyphenyl)sulfanyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide (PubChem CID 55873034) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)sulfanyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)sulfanyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide
PubChem CID55873034
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC Name2-(4-methoxyphenyl)sulfanyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide
SMILESCOc1ccc(SC(C)C(=O)Nc2ccc(CC(=O)N3CCN(c4ncccn4)CC3)cc2)cc1
InChIInChI=1S/C26H29N5O3S/c1-19(35-23-10-8-22(34-2)9-11-23)25(33)29-21-6-4-20(5-7-21)18-24(32)30-14-16-31(17-15-30)26-27-12-3-13-28-26/h3-13,19H,14-18H2,1-2H3,(H,29,33)
InChIKeyHVYLPGQDRKCZGN-UHFFFAOYSA-N
XLogP3.50
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-methoxyphenyl)sulfanyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide with MolForge

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Related Compounds

3-(4-methoxyphenyl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide
CID 55647017
N-(4-methoxyphenyl)-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide
CID 22777404
2-(4-ethoxyphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17249493
N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]naphthalene-2-carboxamide
CID 55647098
3-(4-methoxyanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030451
(2S)-N-(4-methoxyphenyl)-2-phenylsulfanylpropanamide
CID 875705
methyl 5-[[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]carbamoyl]thiophene-2-carboxylate
CID 55647068
2-chloro-N-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]-2-phenylacetamide
CID 42768636
N-(4-methoxyphenyl)-2-[(1-pyrimidin-2-ylpiperidin-3-yl)amino]propanamide
CID 167857379
(2S)-2-(4-methoxyphenyl)sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 92676279
N-(4-aminophenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 43100763
N-(4-methoxyphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 6465380

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)sulfanyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide?
The IUPAC name of 2-(4-methoxyphenyl)sulfanyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide (CID 55873034) is 2-(4-methoxyphenyl)sulfanyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide.
What is the SMILES notation for 2-(4-methoxyphenyl)sulfanyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide?
The canonical SMILES for 2-(4-methoxyphenyl)sulfanyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide is COc1ccc(SC(C)C(=O)Nc2ccc(CC(=O)N3CCN(c4ncccn4)CC3)cc2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)sulfanyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide?
The InChIKey is HVYLPGQDRKCZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-19(35-23-10-8-22(34-2)9-11-23)25(33)29-21-6-4-20(5-7-21)18-24(32)30-14-16-31(17-15-30)26-27-12-3-13-28-26/h3-13,19H,14-18H2,1-2H3,(H,29,33).
What are the key properties of 2-(4-methoxyphenyl)sulfanyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide?
2-(4-methoxyphenyl)sulfanyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide has a molecular weight of 491.62 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)sulfanyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide is sourced from PubChem (CID 55873034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).