N'-[4-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]thiophene-2-carboximidamide

C20H26N4OS — CID 44599932

IUPACN'-[4-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]thiophene-2-carboximidamide
SMILESCN1CCCC1CCN1CCOc2cc(/N=C(\N)c3cccs3)ccc21
InChIInChI=1S/C20H26N4OS/c1-23-9-2-4-16(23)8-10-24-11-12-25-18-14-15(6-7-17(18)24)22-20(21)19-5-3-13-26-19/h3,5-7,13-14,16H,2,4,8-12H2,1H3,(H2,21,22)
InChIKeyYIEYZIOGVYDXMB-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.47
Rot. Bonds5

About N'-[4-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]thiophene-2-carboximidamide

N'-[4-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]thiophene-2-carboximidamide (PubChem CID 44599932) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is N'-[4-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[4-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]thiophene-2-carboximidamide
PubChem CID44599932
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC NameN'-[4-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]thiophene-2-carboximidamide
SMILESCN1CCCC1CCN1CCOc2cc(/N=C(\N)c3cccs3)ccc21
InChIInChI=1S/C20H26N4OS/c1-23-9-2-4-16(23)8-10-24-11-12-25-18-14-15(6-7-17(18)24)22-20(21)19-5-3-13-26-19/h3,5-7,13-14,16H,2,4,8-12H2,1H3,(H2,21,22)
InChIKeyYIEYZIOGVYDXMB-UHFFFAOYSA-N
XLogP3.47
TPSA54.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]thiophene-2-carboximidamide?
The IUPAC name of N'-[4-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]thiophene-2-carboximidamide (CID 44599932) is N'-[4-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[4-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[4-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]thiophene-2-carboximidamide is CN1CCCC1CCN1CCOc2cc(/N=C(\N)c3cccs3)ccc21.
What is the InChIKey of N'-[4-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]thiophene-2-carboximidamide?
The InChIKey is YIEYZIOGVYDXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-23-9-2-4-16(23)8-10-24-11-12-25-18-14-15(6-7-17(18)24)22-20(21)19-5-3-13-26-19/h3,5-7,13-14,16H,2,4,8-12H2,1H3,(H2,21,22).
What are the key properties of N'-[4-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]thiophene-2-carboximidamide?
N'-[4-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]thiophene-2-carboximidamide has a molecular weight of 370.52 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]thiophene-2-carboximidamide is sourced from PubChem (CID 44599932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).