1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]urea

C17H19N5O3S — CID 126423395

IUPAC1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]urea
SMILESCc1nn2cc(CNC(=O)N(C)C[C@@H]3COc4ccccc4O3)nc2s1
InChIInChI=1S/C17H19N5O3S/c1-11-20-22-8-12(19-17(22)26-11)7-18-16(23)21(2)9-13-10-24-14-5-3-4-6-15(14)25-13/h3-6,8,13H,7,9-10H2,1-2H3,(H,18,23)/t13-/m1/s1
InChIKeyRUWWBVLFTIJLSF-CYBMUJFWSA-N
MW373.44 g/mol
LogP2.08
Rot. Bonds4

About 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]urea

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]urea (PubChem CID 126423395) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]urea.

Molecular Properties

Compound Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]urea
PubChem CID126423395
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]urea
SMILESCc1nn2cc(CNC(=O)N(C)C[C@@H]3COc4ccccc4O3)nc2s1
InChIInChI=1S/C17H19N5O3S/c1-11-20-22-8-12(19-17(22)26-11)7-18-16(23)21(2)9-13-10-24-14-5-3-4-6-15(14)25-13/h3-6,8,13H,7,9-10H2,1-2H3,(H,18,23)/t13-/m1/s1
InChIKeyRUWWBVLFTIJLSF-CYBMUJFWSA-N
XLogP2.08
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 51118050
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CID 125447863
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(6-methyl-3-pyridinyl)methyl]urea
CID 94115886
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 94047807
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(1-phenylcyclobutyl)methyl]urea
CID 55793479
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 94030335
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-(3-methylphenyl)urea
CID 51179251
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
CID 95152090
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 43009601
3-[2-(4-chlorophenyl)-2-methylpropyl]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methylurea
CID 55912204
4,5-dibromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylthiophene-2-carboxamide
CID 51716440
3-(4-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methylurea
CID 43064611

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]urea?
The IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]urea (CID 126423395) is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]urea.
What is the SMILES notation for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]urea?
The canonical SMILES for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]urea is Cc1nn2cc(CNC(=O)N(C)C[C@@H]3COc4ccccc4O3)nc2s1.
What is the InChIKey of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]urea?
The InChIKey is RUWWBVLFTIJLSF-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-11-20-22-8-12(19-17(22)26-11)7-18-16(23)21(2)9-13-10-24-14-5-3-4-6-15(14)25-13/h3-6,8,13H,7,9-10H2,1-2H3,(H,18,23)/t13-/m1/s1.
What are the key properties of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]urea?
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]urea has a molecular weight of 373.44 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]urea is sourced from PubChem (CID 126423395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).