N-[4-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]sulfinylphenyl]prop-2-enamide

C18H21N5O3S — CID 123848914

IUPACN-[4-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]sulfinylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(S(=O)N2CCN(c3nccc(OC)n3)CC2)cc1
InChIInChI=1S/C18H21N5O3S/c1-3-16(24)20-14-4-6-15(7-5-14)27(25)23-12-10-22(11-13-23)18-19-9-8-17(21-18)26-2/h3-9H,1,10-13H2,2H3,(H,20,24)
InChIKeyYPEUTWYUTUMOKM-UHFFFAOYSA-N
MW387.47 g/mol
LogP1.45
Rot. Bonds6

About N-[4-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]sulfinylphenyl]prop-2-enamide

N-[4-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]sulfinylphenyl]prop-2-enamide (PubChem CID 123848914) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is N-[4-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]sulfinylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]sulfinylphenyl]prop-2-enamide
PubChem CID123848914
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC NameN-[4-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]sulfinylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(S(=O)N2CCN(c3nccc(OC)n3)CC2)cc1
InChIInChI=1S/C18H21N5O3S/c1-3-16(24)20-14-4-6-15(7-5-14)27(25)23-12-10-22(11-13-23)18-19-9-8-17(21-18)26-2/h3-9H,1,10-13H2,2H3,(H,20,24)
InChIKeyYPEUTWYUTUMOKM-UHFFFAOYSA-N
XLogP1.45
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]sulfinylphenyl]prop-2-enamide
CID 123854213
N-[4-(4-isoquinolin-1-ylpiperazin-1-yl)sulfinylphenyl]prop-2-enamide
CID 123710050
N-(4-fluorophenyl)-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]acetamide
CID 17448855
(2S)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
CID 94669112
2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]acetic acid
CID 43521693
(2S)-2-methoxy-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]butan-1-one
CID 95589754
[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 47340436
(2R)-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 124752672
(2R)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propanamide
CID 95275291
1-(4-fluorophenyl)-3-[(3S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]urea
CID 94818794
1-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 133282780
N-(2-acetamidoethyl)-1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxamide
CID 31895955

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]sulfinylphenyl]prop-2-enamide?
The IUPAC name of N-[4-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]sulfinylphenyl]prop-2-enamide (CID 123848914) is N-[4-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]sulfinylphenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]sulfinylphenyl]prop-2-enamide?
The canonical SMILES for N-[4-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]sulfinylphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(S(=O)N2CCN(c3nccc(OC)n3)CC2)cc1.
What is the InChIKey of N-[4-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]sulfinylphenyl]prop-2-enamide?
The InChIKey is YPEUTWYUTUMOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-3-16(24)20-14-4-6-15(7-5-14)27(25)23-12-10-22(11-13-23)18-19-9-8-17(21-18)26-2/h3-9H,1,10-13H2,2H3,(H,20,24).
What are the key properties of N-[4-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]sulfinylphenyl]prop-2-enamide?
N-[4-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]sulfinylphenyl]prop-2-enamide has a molecular weight of 387.47 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]sulfinylphenyl]prop-2-enamide is sourced from PubChem (CID 123848914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).