N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

C20H27N5O2S — CID 111034247

IUPACN'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESCCOc1cc2c(cc1C/N=C(\N)N1CCN(c3nccs3)CC1)OC(C)C2
InChIInChI=1S/C20H27N5O2S/c1-3-26-17-11-15-10-14(2)27-18(15)12-16(17)13-23-19(21)24-5-7-25(8-6-24)20-22-4-9-28-20/h4,9,11-12,14H,3,5-8,10,13H2,1-2H3,(H2,21,23)
InChIKeyIWMNHPWBVIGYPW-UHFFFAOYSA-N
MW401.54 g/mol
LogP2.50
Rot. Bonds5

About N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (PubChem CID 111034247) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
PubChem CID111034247
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC NameN'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESCCOc1cc2c(cc1C/N=C(\N)N1CCN(c3nccs3)CC1)OC(C)C2
InChIInChI=1S/C20H27N5O2S/c1-3-26-17-11-15-10-14(2)27-18(15)12-16(17)13-23-19(21)24-5-7-25(8-6-24)20-22-4-9-28-20/h4,9,11-12,14H,3,5-8,10,13H2,1-2H3,(H2,21,23)
InChIKeyIWMNHPWBVIGYPW-UHFFFAOYSA-N
XLogP2.50
TPSA76.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]guanidine;hydroiodide
CID 110884474
N'-ethyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 62360283
N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111068613
N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111051871
N'-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111084049
N'-[(2,3-dimethoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111045872
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111832949
N'-[(2-methoxy-3-pyridinyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111050682
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111034242
N'-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111051251
N'-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111600781
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111034251

Frequently Asked Questions

What is the IUPAC name of N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (CID 111034247) is N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is CCOc1cc2c(cc1C/N=C(\N)N1CCN(c3nccs3)CC1)OC(C)C2.
What is the InChIKey of N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The InChIKey is IWMNHPWBVIGYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-3-26-17-11-15-10-14(2)27-18(15)12-16(17)13-23-19(21)24-5-7-25(8-6-24)20-22-4-9-28-20/h4,9,11-12,14H,3,5-8,10,13H2,1-2H3,(H2,21,23).
What are the key properties of N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide has a molecular weight of 401.54 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 111034247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).