1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea

C21H32N4O2S — CID 56518670

IUPAC1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea
SMILESCC(C)N1CCC(CNC(=O)Nc2ccc(CC(=O)N3CCSCC3)cc2)C1
InChIInChI=1S/C21H32N4O2S/c1-16(2)25-8-7-18(15-25)14-22-21(27)23-19-5-3-17(4-6-19)13-20(26)24-9-11-28-12-10-24/h3-6,16,18H,7-15H2,1-2H3,(H2,22,23,27)
InChIKeyIKQDVGIUGFXYLB-UHFFFAOYSA-N
MW404.58 g/mol
LogP2.66
Rot. Bonds6

About 1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea

1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea (PubChem CID 56518670) has the molecular formula C21H32N4O2S and a molecular weight of 404.58 g/mol. Its IUPAC name is 1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea
PubChem CID56518670
Molecular FormulaC21H32N4O2S
Molecular Weight404.58 g/mol
Exact Mass404.22
IUPAC Name1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea
SMILESCC(C)N1CCC(CNC(=O)Nc2ccc(CC(=O)N3CCSCC3)cc2)C1
InChIInChI=1S/C21H32N4O2S/c1-16(2)25-8-7-18(15-25)14-22-21(27)23-19-5-3-17(4-6-19)13-20(26)24-9-11-28-12-10-24/h3-6,16,18H,7-15H2,1-2H3,(H2,22,23,27)
InChIKeyIKQDVGIUGFXYLB-UHFFFAOYSA-N
XLogP2.66
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea with MolForge

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Related Compounds

1-(cyclohexylmethyl)-3-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]urea
CID 60611862
1-(4-methylphenyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea
CID 47455465
1-[(2S)-3-methylbutan-2-yl]-3-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]urea
CID 95157329
1-(4-acetylphenyl)-3-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]urea
CID 95200748
1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-pentylurea
CID 60611963
2-amino-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]pentanamide
CID 119310610
1-(4-methylcyclohexyl)-3-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]urea
CID 60612038
2-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]thiophene-3-carboxylic acid
CID 63114438
1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-(1-pyridin-4-ylethyl)urea
CID 60612014
1-ethyl-3-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]phenyl]urea
CID 121061896
1-(3-chloro-2-methylphenyl)-3-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]urea
CID 52524542
(2R)-2-but-3-enoxy-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]propanamide
CID 52816902

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea?
The IUPAC name of 1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea (CID 56518670) is 1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea.
What is the SMILES notation for 1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea?
The canonical SMILES for 1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea is CC(C)N1CCC(CNC(=O)Nc2ccc(CC(=O)N3CCSCC3)cc2)C1.
What is the InChIKey of 1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea?
The InChIKey is IKQDVGIUGFXYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2S/c1-16(2)25-8-7-18(15-25)14-22-21(27)23-19-5-3-17(4-6-19)13-20(26)24-9-11-28-12-10-24/h3-6,16,18H,7-15H2,1-2H3,(H2,22,23,27).
What are the key properties of 1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea?
1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea has a molecular weight of 404.58 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea is sourced from PubChem (CID 56518670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).