1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]urea

C20H19N3O3S — CID 60548780

IUPAC1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]urea
SMILESCC(NC(=O)NCc1nc(-c2ccccc2)cs1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H19N3O3S/c1-13(15-7-8-17-18(9-15)26-12-25-17)22-20(24)21-10-19-23-16(11-27-19)14-5-3-2-4-6-14/h2-9,11,13H,10,12H2,1H3,(H2,21,22,24)
InChIKeyKRDLTMWUVYLOCL-UHFFFAOYSA-N
MW381.46 g/mol
LogP4.10
Rot. Bonds5

About 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]urea

1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]urea (PubChem CID 60548780) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]urea
PubChem CID60548780
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]urea
SMILESCC(NC(=O)NCc1nc(-c2ccccc2)cs1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H19N3O3S/c1-13(15-7-8-17-18(9-15)26-12-25-17)22-20(24)21-10-19-23-16(11-27-19)14-5-3-2-4-6-14/h2-9,11,13H,10,12H2,1H3,(H2,21,22,24)
InChIKeyKRDLTMWUVYLOCL-UHFFFAOYSA-N
XLogP4.10
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea
CID 17457631
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1H-indol-2-ylmethyl)urea
CID 60603738
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 51325897
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 8850656
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-butylurea
CID 27459871
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide
CID 56725272
2-[(1-phenylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379173
2-(aminomethyl)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119699872
N-(1,3-benzodioxol-5-yl)-3-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 110426325
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1,3-benzothiazol-2-yl)propanamide
CID 17453043
N-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 51323962
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]urea?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]urea (CID 60548780) is 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]urea.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]urea?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]urea is CC(NC(=O)NCc1nc(-c2ccccc2)cs1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]urea?
The InChIKey is KRDLTMWUVYLOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-13(15-7-8-17-18(9-15)26-12-25-17)22-20(24)21-10-19-23-16(11-27-19)14-5-3-2-4-6-14/h2-9,11,13H,10,12H2,1H3,(H2,21,22,24).
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]urea?
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]urea has a molecular weight of 381.46 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]urea is sourced from PubChem (CID 60548780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).