1-(3-methylsulfanylphenyl)-3-[3-(3-piperidin-1-ylpyrazin-2-yl)phenyl]urea

C23H25N5OS — CID 71839924

IUPAC1-(3-methylsulfanylphenyl)-3-[3-(3-piperidin-1-ylpyrazin-2-yl)phenyl]urea
SMILESCSc1cccc(NC(=O)Nc2cccc(-c3nccnc3N3CCCCC3)c2)c1
InChIInChI=1S/C23H25N5OS/c1-30-20-10-6-9-19(16-20)27-23(29)26-18-8-5-7-17(15-18)21-22(25-12-11-24-21)28-13-3-2-4-14-28/h5-12,15-16H,2-4,13-14H2,1H3,(H2,26,27,29)
InChIKeyZEHISCDCZSMFNT-UHFFFAOYSA-N
MW419.55 g/mol
LogP5.50
Rot. Bonds5

About 1-(3-methylsulfanylphenyl)-3-[3-(3-piperidin-1-ylpyrazin-2-yl)phenyl]urea

1-(3-methylsulfanylphenyl)-3-[3-(3-piperidin-1-ylpyrazin-2-yl)phenyl]urea (PubChem CID 71839924) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is 1-(3-methylsulfanylphenyl)-3-[3-(3-piperidin-1-ylpyrazin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3-methylsulfanylphenyl)-3-[3-(3-piperidin-1-ylpyrazin-2-yl)phenyl]urea
PubChem CID71839924
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC Name1-(3-methylsulfanylphenyl)-3-[3-(3-piperidin-1-ylpyrazin-2-yl)phenyl]urea
SMILESCSc1cccc(NC(=O)Nc2cccc(-c3nccnc3N3CCCCC3)c2)c1
InChIInChI=1S/C23H25N5OS/c1-30-20-10-6-9-19(16-20)27-23(29)26-18-8-5-7-17(15-18)21-22(25-12-11-24-21)28-13-3-2-4-14-28/h5-12,15-16H,2-4,13-14H2,1H3,(H2,26,27,29)
InChIKeyZEHISCDCZSMFNT-UHFFFAOYSA-N
XLogP5.50
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methoxyphenyl)-3-[3-(3-piperidin-1-ylpyrazin-2-yl)phenyl]urea
CID 71839946
1-(2,3-dihydro-1H-inden-5-yl)-3-[3-(3-piperidin-1-ylpyrazin-2-yl)phenyl]urea
CID 71839916
ethyl 4-[[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]carbamoylamino]benzoate
CID 71839987
1-(5-chloro-2-methoxyphenyl)-3-[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]urea
CID 71840001
N-(3-methylphenyl)-4-(3-piperidin-1-ylpyrazin-2-yl)benzamide
CID 50848199
1-(3-methylsulfanylphenyl)-3-pyridin-2-ylurea
CID 46891619
1-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-(3-methylsulfanylphenyl)urea
CID 50792008
N-(3-methylsulfanylphenyl)-2-[3-(4-phenylpiperazin-1-yl)pyrazin-2-yl]sulfanylacetamide
CID 46393605
1-(4-methoxy-2-methylphenyl)-3-[3-(3-thiomorpholin-4-ylpyrazin-2-yl)phenyl]urea
CID 71839883
1-cyclododecyl-3-(3-methylsulfanylphenyl)urea
CID 17087586
1-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea
CID 122254526
3-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63042817

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylphenyl)-3-[3-(3-piperidin-1-ylpyrazin-2-yl)phenyl]urea?
The IUPAC name of 1-(3-methylsulfanylphenyl)-3-[3-(3-piperidin-1-ylpyrazin-2-yl)phenyl]urea (CID 71839924) is 1-(3-methylsulfanylphenyl)-3-[3-(3-piperidin-1-ylpyrazin-2-yl)phenyl]urea.
What is the SMILES notation for 1-(3-methylsulfanylphenyl)-3-[3-(3-piperidin-1-ylpyrazin-2-yl)phenyl]urea?
The canonical SMILES for 1-(3-methylsulfanylphenyl)-3-[3-(3-piperidin-1-ylpyrazin-2-yl)phenyl]urea is CSc1cccc(NC(=O)Nc2cccc(-c3nccnc3N3CCCCC3)c2)c1.
What is the InChIKey of 1-(3-methylsulfanylphenyl)-3-[3-(3-piperidin-1-ylpyrazin-2-yl)phenyl]urea?
The InChIKey is ZEHISCDCZSMFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-30-20-10-6-9-19(16-20)27-23(29)26-18-8-5-7-17(15-18)21-22(25-12-11-24-21)28-13-3-2-4-14-28/h5-12,15-16H,2-4,13-14H2,1H3,(H2,26,27,29).
What are the key properties of 1-(3-methylsulfanylphenyl)-3-[3-(3-piperidin-1-ylpyrazin-2-yl)phenyl]urea?
1-(3-methylsulfanylphenyl)-3-[3-(3-piperidin-1-ylpyrazin-2-yl)phenyl]urea has a molecular weight of 419.55 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylphenyl)-3-[3-(3-piperidin-1-ylpyrazin-2-yl)phenyl]urea is sourced from PubChem (CID 71839924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).