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

C24H26F2N4O2S — CID 90166404

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2sc(-c3ccccc3)nc2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C24H26F2N4O2S/c1-15-22(33-23(27-15)16-6-4-3-5-7-16)29-24(31)28-21-14-30(10-11-32-2)13-18(21)17-8-9-19(25)20(26)12-17/h3-9,12,18,21H,10-11,13-14H2,1-2H3,(H2,28,29,31)/t18-,21+/m0/s1
InChIKeyOPSOZFXIORYYJV-GHTZIAJQSA-N
MW472.56 g/mol
LogP4.63
Rot. Bonds7

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea (PubChem CID 90166404) has the molecular formula C24H26F2N4O2S and a molecular weight of 472.56 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea
PubChem CID90166404
Molecular FormulaC24H26F2N4O2S
Molecular Weight472.56 g/mol
Exact Mass472.17
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2sc(-c3ccccc3)nc2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C24H26F2N4O2S/c1-15-22(33-23(27-15)16-6-4-3-5-7-16)29-24(31)28-21-14-30(10-11-32-2)13-18(21)17-8-9-19(25)20(26)12-17/h3-9,12,18,21H,10-11,13-14H2,1-2H3,(H2,28,29,31)/t18-,21+/m0/s1
InChIKeyOPSOZFXIORYYJV-GHTZIAJQSA-N
XLogP4.63
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea (CID 90166404) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea is COCCN1C[C@@H](NC(=O)Nc2sc(-c3ccccc3)nc2C)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea?
The InChIKey is OPSOZFXIORYYJV-GHTZIAJQSA-N. The full InChI is InChI=1S/C24H26F2N4O2S/c1-15-22(33-23(27-15)16-6-4-3-5-7-16)29-24(31)28-21-14-30(10-11-32-2)13-18(21)17-8-9-19(25)20(26)12-17/h3-9,12,18,21H,10-11,13-14H2,1-2H3,(H2,28,29,31)/t18-,21+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea has a molecular weight of 472.56 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea is sourced from PubChem (CID 90166404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).