N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)acetamide

C16H17N3O3S — CID 124605827

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)acetamide
SMILESO=C(CC1=CSC2=NCCN12)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C16H17N3O3S/c20-15(7-11-10-23-16-17-5-6-19(11)16)18-8-12-9-21-13-3-1-2-4-14(13)22-12/h1-4,10,12H,5-9H2,(H,18,20)/t12-/m1/s1
InChIKeyXVVGWWJALSELTH-GFCCVEGCSA-N
MW331.40 g/mol
LogP1.59
Rot. Bonds4

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)acetamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)acetamide (PubChem CID 124605827) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)acetamide
PubChem CID124605827
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)acetamide
SMILESO=C(CC1=CSC2=NCCN12)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C16H17N3O3S/c20-15(7-11-10-23-16-17-5-6-19(11)16)18-8-12-9-21-13-3-1-2-4-14(13)22-12/h1-4,10,12H,5-9H2,(H,18,20)/t12-/m1/s1
InChIKeyXVVGWWJALSELTH-GFCCVEGCSA-N
XLogP1.59
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride
CID 119266203
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
2-(4-bromophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 8872759
N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-2-phenylacetamide
CID 41088932
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethylphenyl)acetamide
CID 100583739
2-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 17419339
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 94097285
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitroacetamide
CID 108814523
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid
CID 6931697
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(methylamino)acetamide
CID 60686684
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 30749875

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)acetamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)acetamide (CID 124605827) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)acetamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)acetamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)acetamide is O=C(CC1=CSC2=NCCN12)NC[C@@H]1COc2ccccc2O1.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)acetamide?
The InChIKey is XVVGWWJALSELTH-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17N3O3S/c20-15(7-11-10-23-16-17-5-6-19(11)16)18-8-12-9-21-13-3-1-2-4-14(13)22-12/h1-4,10,12H,5-9H2,(H,18,20)/t12-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)acetamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)acetamide has a molecular weight of 331.40 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)acetamide is sourced from PubChem (CID 124605827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).