1-cyclopropyl-3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-(1,3-thiazol-2-ylmethyl)urea

C18H21N3O3S — CID 119069451

IUPAC1-cyclopropyl-3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-(1,3-thiazol-2-ylmethyl)urea
SMILESO=C(NCCC1COc2ccccc2O1)N(Cc1nccs1)C1CC1
InChIInChI=1S/C18H21N3O3S/c22-18(21(13-5-6-13)11-17-19-9-10-25-17)20-8-7-14-12-23-15-3-1-2-4-16(15)24-14/h1-4,9-10,13-14H,5-8,11-12H2,(H,20,22)
InChIKeyPPTZWXVDARHPBN-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.05
Rot. Bonds6

About 1-cyclopropyl-3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-(1,3-thiazol-2-ylmethyl)urea

1-cyclopropyl-3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-(1,3-thiazol-2-ylmethyl)urea (PubChem CID 119069451) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-cyclopropyl-3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-(1,3-thiazol-2-ylmethyl)urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-(1,3-thiazol-2-ylmethyl)urea
PubChem CID119069451
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name1-cyclopropyl-3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-(1,3-thiazol-2-ylmethyl)urea
SMILESO=C(NCCC1COc2ccccc2O1)N(Cc1nccs1)C1CC1
InChIInChI=1S/C18H21N3O3S/c22-18(21(13-5-6-13)11-17-19-9-10-25-17)20-8-7-14-12-23-15-3-1-2-4-16(15)24-14/h1-4,9-10,13-14H,5-8,11-12H2,(H,20,22)
InChIKeyPPTZWXVDARHPBN-UHFFFAOYSA-N
XLogP3.05
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide
CID 7241999
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-pyrimidin-2-ylsulfanyl-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 4605650
1-cyclopentyl-3-phenyl-1-(1,3-thiazol-2-ylmethyl)urea
CID 150356043
2-chloro-N-cyclopropyl-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 110715860
N-cyclopropyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-chromene-2-carboxamide
CID 91793841
N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-6-thiophen-3-ylpyridine-3-carboxamide
CID 56739079
1-cyclobutyl-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyrazole-4-carboxamide
CID 138026627
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 99930130
(E)-3-(2-aminopyrimidin-5-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]prop-2-enamide
CID 131915655
N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1,3,5-triazin-2-amine
CID 91787068
N-cyclopropyl-N-(1,3-thiazol-2-ylmethyl)cyclopropanecarboxamide
CID 110715819
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyridine-2-carboxamide
CID 47005050

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-(1,3-thiazol-2-ylmethyl)urea?
The IUPAC name of 1-cyclopropyl-3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-(1,3-thiazol-2-ylmethyl)urea (CID 119069451) is 1-cyclopropyl-3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-(1,3-thiazol-2-ylmethyl)urea.
What is the SMILES notation for 1-cyclopropyl-3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-(1,3-thiazol-2-ylmethyl)urea?
The canonical SMILES for 1-cyclopropyl-3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-(1,3-thiazol-2-ylmethyl)urea is O=C(NCCC1COc2ccccc2O1)N(Cc1nccs1)C1CC1.
What is the InChIKey of 1-cyclopropyl-3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-(1,3-thiazol-2-ylmethyl)urea?
The InChIKey is PPTZWXVDARHPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c22-18(21(13-5-6-13)11-17-19-9-10-25-17)20-8-7-14-12-23-15-3-1-2-4-16(15)24-14/h1-4,9-10,13-14H,5-8,11-12H2,(H,20,22).
What are the key properties of 1-cyclopropyl-3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-(1,3-thiazol-2-ylmethyl)urea?
1-cyclopropyl-3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-(1,3-thiazol-2-ylmethyl)urea has a molecular weight of 359.45 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-(1,3-thiazol-2-ylmethyl)urea is sourced from PubChem (CID 119069451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).