3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;methyl 5-(carbamoylamino)-4-phenyl-1,3-thiazole-2-carboxylate

C25H28F2N4O4S — CID 144629027

IUPAC3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;methyl 5-(carbamoylamino)-4-phenyl-1,3-thiazole-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccccc2)c(NC(N)=O)s1.COCCN1CCC(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C13H17F2NO.C12H11N3O3S/c1-17-7-6-16-5-4-11(9-16)10-2-3-12(14)13(15)8-10;1-18-11(16)10-14-8(7-5-3-2-4-6-7)9(19-10)15-12(13)17/h2-3,8,11H,4-7,9H2,1H3;2-6H,1H3,(H3,13,15,17)
InChIKeyOGTXVGNJCKHYJQ-UHFFFAOYSA-N
MW518.59 g/mol
LogP4.49
Rot. Bonds7

About 3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;methyl 5-(carbamoylamino)-4-phenyl-1,3-thiazole-2-carboxylate

3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;methyl 5-(carbamoylamino)-4-phenyl-1,3-thiazole-2-carboxylate (PubChem CID 144629027) has the molecular formula C25H28F2N4O4S and a molecular weight of 518.59 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;methyl 5-(carbamoylamino)-4-phenyl-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;methyl 5-(carbamoylamino)-4-phenyl-1,3-thiazole-2-carboxylate
PubChem CID144629027
Molecular FormulaC25H28F2N4O4S
Molecular Weight518.59 g/mol
Exact Mass518.18
IUPAC Name3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;methyl 5-(carbamoylamino)-4-phenyl-1,3-thiazole-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccccc2)c(NC(N)=O)s1.COCCN1CCC(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C13H17F2NO.C12H11N3O3S/c1-17-7-6-16-5-4-11(9-16)10-2-3-12(14)13(15)8-10;1-18-11(16)10-14-8(7-5-3-2-4-6-7)9(19-10)15-12(13)17/h2-3,8,11H,4-7,9H2,1H3;2-6H,1H3,(H3,13,15,17)
InChIKeyOGTXVGNJCKHYJQ-UHFFFAOYSA-N
XLogP4.49
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-3-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate
CID 90156466
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)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-thiazol-5-yl)urea
CID 90156536
5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,N-dimethyl-4-phenyl-1,3-thiazole-2-carboxamide
CID 90156805
methyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate
CID 90166398
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
5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,N-dimethyl-4-phenyl-1,3-thiazole-2-carboxamide
CID 123169674
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
Methyl 5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate
CID 123715951
1-[4-(3,4-Difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(hydroxymethyl)-4-phenyl-1,3-thiazol-5-yl]urea
CID 123732989

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;methyl 5-(carbamoylamino)-4-phenyl-1,3-thiazole-2-carboxylate?
The IUPAC name of 3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;methyl 5-(carbamoylamino)-4-phenyl-1,3-thiazole-2-carboxylate (CID 144629027) is 3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;methyl 5-(carbamoylamino)-4-phenyl-1,3-thiazole-2-carboxylate.
What is the SMILES notation for 3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;methyl 5-(carbamoylamino)-4-phenyl-1,3-thiazole-2-carboxylate?
The canonical SMILES for 3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;methyl 5-(carbamoylamino)-4-phenyl-1,3-thiazole-2-carboxylate is COC(=O)c1nc(-c2ccccc2)c(NC(N)=O)s1.COCCN1CCC(c2ccc(F)c(F)c2)C1.
What is the InChIKey of 3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;methyl 5-(carbamoylamino)-4-phenyl-1,3-thiazole-2-carboxylate?
The InChIKey is OGTXVGNJCKHYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO.C12H11N3O3S/c1-17-7-6-16-5-4-11(9-16)10-2-3-12(14)13(15)8-10;1-18-11(16)10-14-8(7-5-3-2-4-6-7)9(19-10)15-12(13)17/h2-3,8,11H,4-7,9H2,1H3;2-6H,1H3,(H3,13,15,17).
What are the key properties of 3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;methyl 5-(carbamoylamino)-4-phenyl-1,3-thiazole-2-carboxylate?
3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;methyl 5-(carbamoylamino)-4-phenyl-1,3-thiazole-2-carboxylate has a molecular weight of 518.59 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;methyl 5-(carbamoylamino)-4-phenyl-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 144629027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).