1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(hydroxymethyl)-4-phenyl-1,3-thiazol-5-yl]urea

C24H26F2N4O3S — CID 123732989

IUPAC1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(hydroxymethyl)-4-phenyl-1,3-thiazol-5-yl]urea
SMILESCOCCN1CC(NC(=O)Nc2sc(CO)nc2-c2ccccc2)C(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C24H26F2N4O3S/c1-33-10-9-30-12-17(16-7-8-18(25)19(26)11-16)20(13-30)27-24(32)29-23-22(28-21(14-31)34-23)15-5-3-2-4-6-15/h2-8,11,17,20,31H,9-10,12-14H2,1H3,(H2,27,29,32)
InChIKeyYLSLQWZMTPGHCX-UHFFFAOYSA-N
MW488.56 g/mol
LogP3.82
Rot. Bonds8

About 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(hydroxymethyl)-4-phenyl-1,3-thiazol-5-yl]urea

1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(hydroxymethyl)-4-phenyl-1,3-thiazol-5-yl]urea (PubChem CID 123732989) has the molecular formula C24H26F2N4O3S and a molecular weight of 488.56 g/mol. Its IUPAC name is 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(hydroxymethyl)-4-phenyl-1,3-thiazol-5-yl]urea.

Molecular Properties

Compound Name1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(hydroxymethyl)-4-phenyl-1,3-thiazol-5-yl]urea
PubChem CID123732989
Molecular FormulaC24H26F2N4O3S
Molecular Weight488.56 g/mol
Exact Mass488.17
IUPAC Name1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(hydroxymethyl)-4-phenyl-1,3-thiazol-5-yl]urea
SMILESCOCCN1CC(NC(=O)Nc2sc(CO)nc2-c2ccccc2)C(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C24H26F2N4O3S/c1-33-10-9-30-12-17(16-7-8-18(25)19(26)11-16)20(13-30)27-24(32)29-23-22(28-21(14-31)34-23)15-5-3-2-4-6-15/h2-8,11,17,20,31H,9-10,12-14H2,1H3,(H2,27,29,32)
InChIKeyYLSLQWZMTPGHCX-UHFFFAOYSA-N
XLogP3.82
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-N-((R)-1-(5-benzyl-2-(2,5-difluorophenyl)thiazol-4-yl)-2,2-dimethylpropyl)-N-(((3S,4R)-4-fluoropyrrolidin-3-yl)methyl)-2-hydroxypropanamide
CID 53465112
1-[4-[4-(4-Fluorophenyl)-2-methyl-1,3-thiazol-5-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea
CID 137642759
(2S)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(2-propan-2-ylphenyl)pyrrolidine-1-carboxamide
CID 168270350
1-(2-Ethoxyethyl)-1-methyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea
CID 75477154
1-[(2S)-1-hydroxybutan-2-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea
CID 97351472
3-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 89766403
N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide
CID 89766518
(2S)-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-2-hydroxy-N-[[(3S,4R)-4-methylpyrrolidin-3-yl]methyl]propanamide
CID 89771864
(2S)-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-2-hydroxy-N-[[(4R)-4-methylpyrrolidin-3-yl]methyl]propanamide
CID 89771872
(2S)-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-N-[[(4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide
CID 89772251
methyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-3-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate
CID 90156466
1-[(3S,4R)-4-(3,4-difluorophenyl)-3-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea
CID 90156522

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(hydroxymethyl)-4-phenyl-1,3-thiazol-5-yl]urea?
The IUPAC name of 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(hydroxymethyl)-4-phenyl-1,3-thiazol-5-yl]urea (CID 123732989) is 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(hydroxymethyl)-4-phenyl-1,3-thiazol-5-yl]urea.
What is the SMILES notation for 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(hydroxymethyl)-4-phenyl-1,3-thiazol-5-yl]urea?
The canonical SMILES for 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(hydroxymethyl)-4-phenyl-1,3-thiazol-5-yl]urea is COCCN1CC(NC(=O)Nc2sc(CO)nc2-c2ccccc2)C(c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(hydroxymethyl)-4-phenyl-1,3-thiazol-5-yl]urea?
The InChIKey is YLSLQWZMTPGHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O3S/c1-33-10-9-30-12-17(16-7-8-18(25)19(26)11-16)20(13-30)27-24(32)29-23-22(28-21(14-31)34-23)15-5-3-2-4-6-15/h2-8,11,17,20,31H,9-10,12-14H2,1H3,(H2,27,29,32).
What are the key properties of 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(hydroxymethyl)-4-phenyl-1,3-thiazol-5-yl]urea?
1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(hydroxymethyl)-4-phenyl-1,3-thiazol-5-yl]urea has a molecular weight of 488.56 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(hydroxymethyl)-4-phenyl-1,3-thiazol-5-yl]urea is sourced from PubChem (CID 123732989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).