1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea

C18H21N3O3S — CID 112825059

IUPAC1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea
SMILESCC(NC(=O)Nc1nc2c(s1)CCCCC2)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H21N3O3S/c1-11(12-7-8-14-15(9-12)24-10-23-14)19-17(22)21-18-20-13-5-3-2-4-6-16(13)25-18/h7-9,11H,2-6,10H2,1H3,(H2,19,20,21,22)
InChIKeyXYNIPCAZJYOTEA-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.02
Rot. Bonds3

About 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea

1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea (PubChem CID 112825059) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea
PubChem CID112825059
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea
SMILESCC(NC(=O)Nc1nc2c(s1)CCCCC2)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H21N3O3S/c1-11(12-7-8-14-15(9-12)24-10-23-14)19-17(22)21-18-20-13-5-3-2-4-6-16(13)25-18/h7-9,11H,2-6,10H2,1H3,(H2,19,20,21,22)
InChIKeyXYNIPCAZJYOTEA-UHFFFAOYSA-N
XLogP4.02
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)urea
CID 20966659
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea
CID 94655336
1-[1-(4-methoxyphenyl)propyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 112824649
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-ethylphenyl)urea
CID 26871510
1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(1,3-thiazol-2-yl)urea
CID 94024703
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 38290576
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclohexylurea
CID 6466690
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea
CID 24819117
(2S,3R)-3-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid
CID 104966049
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]urea
CID 51944913
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methylphenyl)urea
CID 45153916

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea (CID 112825059) is 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea is CC(NC(=O)Nc1nc2c(s1)CCCCC2)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea?
The InChIKey is XYNIPCAZJYOTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-11(12-7-8-14-15(9-12)24-10-23-14)19-17(22)21-18-20-13-5-3-2-4-6-16(13)25-18/h7-9,11H,2-6,10H2,1H3,(H2,19,20,21,22).
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea?
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea has a molecular weight of 359.45 g/mol, XLogP of 4.02, 3 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-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea is sourced from PubChem (CID 112825059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).