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

C24H26F2N4O2S — CID 90156523

IUPAC1-[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea
SMILESCOC(C[C@@H]1CNC[C@H]1NC(=O)Nc1sc(-c2ccccc2)nc1C)c1ccc(F)c(F)c1
InChIInChI=1S/C24H26F2N4O2S/c1-14-22(33-23(28-14)15-6-4-3-5-7-15)30-24(31)29-20-13-27-12-17(20)11-21(32-2)16-8-9-18(25)19(26)10-16/h3-10,17,20-21,27H,11-13H2,1-2H3,(H2,29,30,31)/t17-,20-,21?/m1/s1
InChIKeyAOUJVBAJXZUJIR-WUQHVDQBSA-N
MW472.56 g/mol
LogP4.88
Rot. Bonds7

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

1-[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea (PubChem CID 90156523) has the molecular formula C24H26F2N4O2S and a molecular weight of 472.56 g/mol. Its IUPAC name is 1-[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea
PubChem CID90156523
Molecular FormulaC24H26F2N4O2S
Molecular Weight472.56 g/mol
Exact Mass472.17
IUPAC Name1-[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea
SMILESCOC(C[C@@H]1CNC[C@H]1NC(=O)Nc1sc(-c2ccccc2)nc1C)c1ccc(F)c(F)c1
InChIInChI=1S/C24H26F2N4O2S/c1-14-22(33-23(28-14)15-6-4-3-5-7-15)30-24(31)29-20-13-27-12-17(20)11-21(32-2)16-8-9-18(25)19(26)10-16/h3-10,17,20-21,27H,11-13H2,1-2H3,(H2,29,30,31)/t17-,20-,21?/m1/s1
InChIKeyAOUJVBAJXZUJIR-WUQHVDQBSA-N
XLogP4.88
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-benzyl 3-(((R)-1-(5-benzyl-2-(2,5-difluorophenyl)thiazol-4-yl)-2,2-dimethylpropylamino)methyl)-4-fluoropyrrolidine-1-carboxylate
CID 86693891
methyl 5-[[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate
CID 90156468
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
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-thiazol-5-yl)urea
CID 90156536
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
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(hydroxymethyl)-4-phenyl-1,3-thiazol-5-yl]urea
CID 90166460
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(2-hydroxypropan-2-yl)-4-phenyl-1,3-thiazol-5-yl]urea
CID 90166602
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
1-[4-(3,4-Difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(hydroxymethyl)-4-phenyl-1,3-thiazol-5-yl]urea
CID 123732989
1-[4-(3,4-Difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(2-hydroxypropan-2-yl)-4-phenyl-1,3-thiazol-5-yl]urea
CID 123865058
1-[4-(3,4-Difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea
CID 123973156
1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea
CID 90166454

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea?
The IUPAC name of 1-[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea (CID 90156523) is 1-[(3S,4R)-4-[2-(3,4-difluorophenyl)-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-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea?
The canonical SMILES for 1-[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea is COC(C[C@@H]1CNC[C@H]1NC(=O)Nc1sc(-c2ccccc2)nc1C)c1ccc(F)c(F)c1.
What is the InChIKey of 1-[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea?
The InChIKey is AOUJVBAJXZUJIR-WUQHVDQBSA-N. The full InChI is InChI=1S/C24H26F2N4O2S/c1-14-22(33-23(28-14)15-6-4-3-5-7-15)30-24(31)29-20-13-27-12-17(20)11-21(32-2)16-8-9-18(25)19(26)10-16/h3-10,17,20-21,27H,11-13H2,1-2H3,(H2,29,30,31)/t17-,20-,21?/m1/s1.
What are the key properties of 1-[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea?
1-[(3S,4R)-4-[2-(3,4-difluorophenyl)-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 4.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea is sourced from PubChem (CID 90156523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).