1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)urea

C18H21N3O3S — CID 20966659

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)urea
SMILESO=C(Nc1ccc2c(c1)OCCO2)Nc1nc2c(s1)CCCCCC2
InChIInChI=1S/C18H21N3O3S/c22-17(19-12-7-8-14-15(11-12)24-10-9-23-14)21-18-20-13-5-3-1-2-4-6-16(13)25-18/h7-8,11H,1-6,9-10H2,(H2,19,20,21,22)
InChIKeyCIMLTKQCXXZMOM-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.22
Rot. Bonds2

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)urea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)urea (PubChem CID 20966659) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)urea
PubChem CID20966659
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)urea
SMILESO=C(Nc1ccc2c(c1)OCCO2)Nc1nc2c(s1)CCCCCC2
InChIInChI=1S/C18H21N3O3S/c22-17(19-12-7-8-14-15(11-12)24-10-9-23-14)21-18-20-13-5-3-1-2-4-6-16(13)25-18/h7-8,11H,1-6,9-10H2,(H2,19,20,21,22)
InChIKeyCIMLTKQCXXZMOM-UHFFFAOYSA-N
XLogP4.22
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
1-[4-(pyridin-4-ylmethyl)phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 166183768
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 127029762
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea
CID 22510506
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
6-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
CID 23858453
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)urea
CID 110866610
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 1245498
1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-1,3-benzothiazol-2-yl)urea
CID 121082205
5-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 17191257
1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea
CID 71788168
1-[(4-methylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 20966617

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)urea?
The IUPAC name of 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) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)urea is O=C(Nc1ccc2c(c1)OCCO2)Nc1nc2c(s1)CCCCCC2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)urea?
The InChIKey is CIMLTKQCXXZMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c22-17(19-12-7-8-14-15(11-12)24-10-9-23-14)21-18-20-13-5-3-1-2-4-6-16(13)25-18/h7-8,11H,1-6,9-10H2,(H2,19,20,21,22).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)urea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)urea has a molecular weight of 359.45 g/mol, XLogP of 4.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)urea is sourced from PubChem (CID 20966659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).