N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-1-ethylimidazole-2-carboxamide

C17H16N4O3S — CID 47087078

IUPACN-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-1-ethylimidazole-2-carboxamide
SMILESCCn1ccnc1C(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1
InChIInChI=1S/C17H16N4O3S/c1-2-21-6-5-18-15(21)16(22)20-17-19-12(10-25-17)11-3-4-13-14(9-11)24-8-7-23-13/h3-6,9-10H,2,7-8H2,1H3,(H,19,20,22)
InChIKeyUQIBGLRUYWDYCN-UHFFFAOYSA-N
MW356.41 g/mol
LogP3.05
Rot. Bonds4

About N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-1-ethylimidazole-2-carboxamide

N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-1-ethylimidazole-2-carboxamide (PubChem CID 47087078) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-1-ethylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-1-ethylimidazole-2-carboxamide
PubChem CID47087078
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC NameN-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-1-ethylimidazole-2-carboxamide
SMILESCCn1ccnc1C(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1
InChIInChI=1S/C17H16N4O3S/c1-2-21-6-5-18-15(21)16(22)20-17-19-12(10-25-17)11-3-4-13-14(9-11)24-8-7-23-13/h3-6,9-10H,2,7-8H2,1H3,(H,19,20,22)
InChIKeyUQIBGLRUYWDYCN-UHFFFAOYSA-N
XLogP3.05
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-1-ethylimidazole-2-carboxamide?
The IUPAC name of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-1-ethylimidazole-2-carboxamide (CID 47087078) is N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-1-ethylimidazole-2-carboxamide.
What is the SMILES notation for N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-1-ethylimidazole-2-carboxamide?
The canonical SMILES for N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-1-ethylimidazole-2-carboxamide is CCn1ccnc1C(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1.
What is the InChIKey of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-1-ethylimidazole-2-carboxamide?
The InChIKey is UQIBGLRUYWDYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-2-21-6-5-18-15(21)16(22)20-17-19-12(10-25-17)11-3-4-13-14(9-11)24-8-7-23-13/h3-6,9-10H,2,7-8H2,1H3,(H,19,20,22).
What are the key properties of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-1-ethylimidazole-2-carboxamide?
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-1-ethylimidazole-2-carboxamide has a molecular weight of 356.41 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-1-ethylimidazole-2-carboxamide is sourced from PubChem (CID 47087078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).