1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(1,3-thiazol-2-yl)urea

C15H17N3O3S — CID 94024703

IUPAC1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(1,3-thiazol-2-yl)urea
SMILESC[C@@H](NC(=O)Nc1nccs1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H17N3O3S/c1-10(17-14(19)18-15-16-5-8-22-15)11-3-4-12-13(9-11)21-7-2-6-20-12/h3-5,8-10H,2,6-7H2,1H3,(H2,16,17,18,19)/t10-/m1/s1
InChIKeyHKCFWFTYMCKJOE-SNVBAGLBSA-N
MW319.39 g/mol
LogP3.19
Rot. Bonds3

About 1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(1,3-thiazol-2-yl)urea

1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(1,3-thiazol-2-yl)urea (PubChem CID 94024703) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(1,3-thiazol-2-yl)urea
PubChem CID94024703
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(1,3-thiazol-2-yl)urea
SMILESC[C@@H](NC(=O)Nc1nccs1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H17N3O3S/c1-10(17-14(19)18-15-16-5-8-22-15)11-3-4-12-13(9-11)21-7-2-6-20-12/h3-5,8-10H,2,6-7H2,1H3,(H2,16,17,18,19)/t10-/m1/s1
InChIKeyHKCFWFTYMCKJOE-SNVBAGLBSA-N
XLogP3.19
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 95132957
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine
CID 63242335
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(4-propan-2-ylphenyl)ethyl]urea
CID 55473711
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea
CID 17182096
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 95043842
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea
CID 94655336
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide
CID 99785553
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
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46451961
1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[(3R)-1-methylpiperidin-3-yl]urea
CID 94439969
1-(3-chlorophenyl)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 17182100

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(1,3-thiazol-2-yl)urea (CID 94024703) is 1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(1,3-thiazol-2-yl)urea is C[C@@H](NC(=O)Nc1nccs1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(1,3-thiazol-2-yl)urea?
The InChIKey is HKCFWFTYMCKJOE-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-10(17-14(19)18-15-16-5-8-22-15)11-3-4-12-13(9-11)21-7-2-6-20-12/h3-5,8-10H,2,6-7H2,1H3,(H2,16,17,18,19)/t10-/m1/s1.
What are the key properties of 1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(1,3-thiazol-2-yl)urea?
1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(1,3-thiazol-2-yl)urea has a molecular weight of 319.39 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 94024703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).