1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea

C20H25N3O3S — CID 55458080

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C20H25N3O3S/c1-22(13-15-6-7-17-18(11-15)26-14-25-17)20(24)21-12-16(19-5-4-10-27-19)23-8-2-3-9-23/h4-7,10-11,16H,2-3,8-9,12-14H2,1H3,(H,21,24)
InChIKeyGTAARBXDHUUVOQ-UHFFFAOYSA-N
MW387.51 g/mol
LogP3.46
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea

1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea (PubChem CID 55458080) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
PubChem CID55458080
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C20H25N3O3S/c1-22(13-15-6-7-17-18(11-15)26-14-25-17)20(24)21-12-16(19-5-4-10-27-19)23-8-2-3-9-23/h4-7,10-11,16H,2-3,8-9,12-14H2,1H3,(H,21,24)
InChIKeyGTAARBXDHUUVOQ-UHFFFAOYSA-N
XLogP3.46
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[acetyl(methyl)amino]-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]acetamide
CID 94091306
2-(4-hydroxyphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 78822033
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-(2-methylpropyl)urea
CID 47128112
1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1-methylurea
CID 126428635
2-(4-fluorophenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 51186575
2-naphthalen-2-yl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 17412718
2-phenyl-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 15145540
1-benzyl-1,2-dimethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110951391
1-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-(pyridin-2-ylmethyl)urea
CID 86841659
1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 51084068
N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-methoxyphenyl)acetamide
CID 35042423
1-[2-[benzyl(methyl)amino]ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea (CID 55458080) is 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea is CN(Cc1ccc2c(c1)OCO2)C(=O)NCC(c1cccs1)N1CCCC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea?
The InChIKey is GTAARBXDHUUVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-22(13-15-6-7-17-18(11-15)26-14-25-17)20(24)21-12-16(19-5-4-10-27-19)23-8-2-3-9-23/h4-7,10-11,16H,2-3,8-9,12-14H2,1H3,(H,21,24).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea?
1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea has a molecular weight of 387.51 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 55458080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).