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

C26H30F2N4O2S — CID 123402255

IUPAC1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-thiazol-5-yl)urea
SMILESCOCCN1CC(NC(=O)Nc2sc(C(C)C)nc2-c2ccccc2)C(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C26H30F2N4O2S/c1-16(2)24-30-23(17-7-5-4-6-8-17)25(35-24)31-26(33)29-22-15-32(11-12-34-3)14-19(22)18-9-10-20(27)21(28)13-18/h4-10,13,16,19,22H,11-12,14-15H2,1-3H3,(H2,29,31,33)
InChIKeyXIJJOSXHSHZJIU-UHFFFAOYSA-N
MW500.62 g/mol
LogP5.45
Rot. Bonds8

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

1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-thiazol-5-yl)urea (PubChem CID 123402255) has the molecular formula C26H30F2N4O2S and a molecular weight of 500.62 g/mol. Its IUPAC name is 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-thiazol-5-yl)urea.

Molecular Properties

Compound Name1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-thiazol-5-yl)urea
PubChem CID123402255
Molecular FormulaC26H30F2N4O2S
Molecular Weight500.62 g/mol
Exact Mass500.21
IUPAC Name1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-thiazol-5-yl)urea
SMILESCOCCN1CC(NC(=O)Nc2sc(C(C)C)nc2-c2ccccc2)C(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C26H30F2N4O2S/c1-16(2)24-30-23(17-7-5-4-6-8-17)25(35-24)31-26(33)29-22-15-32(11-12-34-3)14-19(22)18-9-10-20(27)21(28)13-18/h4-10,13,16,19,22H,11-12,14-15H2,1-3H3,(H2,29,31,33)
InChIKeyXIJJOSXHSHZJIU-UHFFFAOYSA-N
XLogP5.45
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
CID 154636967
(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
(2S)-N-(4-fluorophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 168297643
(2S)-N-(3-fluorophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 154636966
(2S)-2-(4-phenyl-1,3-thiazol-2-yl)-N-(2-propan-2-ylphenyl)pyrrolidine-1-carboxamide
CID 154636982
1-[4-[2-Methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea
CID 137641752
1-[4-[4-(4-Fluorophenyl)-2-methyl-1,3-thiazol-5-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea
CID 137642759
(2S)-2-(4-phenyl-1,3-thiazol-2-yl)-N-(3-propan-2-ylphenyl)pyrrolidine-1-carboxamide
CID 168269155
(2S)-N-(3-fluorophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
CID 168269323
(2S)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(2-propan-2-ylphenyl)pyrrolidine-1-carboxamide
CID 168270350
(2S)-N-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
CID 168275511
(2S)-N-(2-fluorophenyl)-2-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
CID 168276493

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-thiazol-5-yl)urea?
The IUPAC name of 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-thiazol-5-yl)urea (CID 123402255) is 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-thiazol-5-yl)urea.
What is the SMILES notation for 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-thiazol-5-yl)urea?
The canonical SMILES for 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-thiazol-5-yl)urea is COCCN1CC(NC(=O)Nc2sc(C(C)C)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-(4-phenyl-2-propan-2-yl-1,3-thiazol-5-yl)urea?
The InChIKey is XIJJOSXHSHZJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N4O2S/c1-16(2)24-30-23(17-7-5-4-6-8-17)25(35-24)31-26(33)29-22-15-32(11-12-34-3)14-19(22)18-9-10-20(27)21(28)13-18/h4-10,13,16,19,22H,11-12,14-15H2,1-3H3,(H2,29,31,33).
What are the key properties of 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-thiazol-5-yl)urea?
1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-thiazol-5-yl)urea has a molecular weight of 500.62 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-thiazol-5-yl)urea is sourced from PubChem (CID 123402255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).