1-[1-(2,4-difluorophenoxy)propan-2-yl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea

C20H25F2N3O2S — CID 60580755

IUPAC1-[1-(2,4-difluorophenoxy)propan-2-yl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
SMILESCC(COc1ccc(F)cc1F)NC(=O)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C20H25F2N3O2S/c1-14(13-27-18-7-6-15(21)11-16(18)22)24-20(26)23-12-17(19-5-4-10-28-19)25-8-2-3-9-25/h4-7,10-11,14,17H,2-3,8-9,12-13H2,1H3,(H2,23,24,26)
InChIKeyZNYQUFCJSWYZAX-UHFFFAOYSA-N
MW409.50 g/mol
LogP3.93
Rot. Bonds8

About 1-[1-(2,4-difluorophenoxy)propan-2-yl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea

1-[1-(2,4-difluorophenoxy)propan-2-yl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea (PubChem CID 60580755) has the molecular formula C20H25F2N3O2S and a molecular weight of 409.50 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenoxy)propan-2-yl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenoxy)propan-2-yl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
PubChem CID60580755
Molecular FormulaC20H25F2N3O2S
Molecular Weight409.50 g/mol
Exact Mass409.16
IUPAC Name1-[1-(2,4-difluorophenoxy)propan-2-yl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
SMILESCC(COc1ccc(F)cc1F)NC(=O)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C20H25F2N3O2S/c1-14(13-27-18-7-6-15(21)11-16(18)22)24-20(26)23-12-17(19-5-4-10-28-19)25-8-2-3-9-25/h4-7,10-11,14,17H,2-3,8-9,12-13H2,1H3,(H2,23,24,26)
InChIKeyZNYQUFCJSWYZAX-UHFFFAOYSA-N
XLogP3.93
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-difluoro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 51186577
1-[(4-fluorophenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 51291099
1-(4-hydroxy-3-methylbutan-2-yl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 111454012
1-(3-fluoro-4-methoxyphenyl)-2-[(2-piperidin-1-yl-2-thiophen-2-ylethyl)amino]ethanone
CID 110825860
1-[(2R)-1-(2,4-difluorophenoxy)propan-2-yl]-3-(2-methoxyethyl)urea
CID 94197746
1-(2-ethoxyphenyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 55696370
1-cyclohexyl-3-[(2R)-1-(2,4-difluorophenoxy)propan-2-yl]urea
CID 94594281
3,5-difluoro-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34979612
2-(4-fluorophenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 51186575
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-fluorobenzamide;hydrochloride
CID 52984653
2-(2,4-difluorophenoxy)-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 31849974
1-[(2S)-1-(2,4-difluorophenoxy)propan-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 94594290

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenoxy)propan-2-yl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea?
The IUPAC name of 1-[1-(2,4-difluorophenoxy)propan-2-yl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea (CID 60580755) is 1-[1-(2,4-difluorophenoxy)propan-2-yl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-[1-(2,4-difluorophenoxy)propan-2-yl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-[1-(2,4-difluorophenoxy)propan-2-yl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea is CC(COc1ccc(F)cc1F)NC(=O)NCC(c1cccs1)N1CCCC1.
What is the InChIKey of 1-[1-(2,4-difluorophenoxy)propan-2-yl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea?
The InChIKey is ZNYQUFCJSWYZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O2S/c1-14(13-27-18-7-6-15(21)11-16(18)22)24-20(26)23-12-17(19-5-4-10-28-19)25-8-2-3-9-25/h4-7,10-11,14,17H,2-3,8-9,12-13H2,1H3,(H2,23,24,26).
What are the key properties of 1-[1-(2,4-difluorophenoxy)propan-2-yl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea?
1-[1-(2,4-difluorophenoxy)propan-2-yl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea has a molecular weight of 409.50 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenoxy)propan-2-yl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 60580755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).