N'-[2-methylidene-1-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-7-yl]thiophene-2-carboximidamide

C22H28N4S — CID 59807124

IUPACN'-[2-methylidene-1-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-7-yl]thiophene-2-carboximidamide
SMILESC=C1CCCc2cc(/N=C(\N)c3cccs3)ccc2N1CCN1CCCC1
InChIInChI=1S/C22H28N4S/c1-17-6-4-7-18-16-19(24-22(23)21-8-5-15-27-21)9-10-20(18)26(17)14-13-25-11-2-3-12-25/h5,8-10,15-16H,1-4,6-7,11-14H2,(H2,23,24)
InChIKeyLWFWKTHLEMRNIC-UHFFFAOYSA-N
MW380.56 g/mol
LogP4.54
Rot. Bonds5

About N'-[2-methylidene-1-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-7-yl]thiophene-2-carboximidamide

N'-[2-methylidene-1-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-7-yl]thiophene-2-carboximidamide (PubChem CID 59807124) has the molecular formula C22H28N4S and a molecular weight of 380.56 g/mol. Its IUPAC name is N'-[2-methylidene-1-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-7-yl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[2-methylidene-1-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-7-yl]thiophene-2-carboximidamide
PubChem CID59807124
Molecular FormulaC22H28N4S
Molecular Weight380.56 g/mol
Exact Mass380.20
IUPAC NameN'-[2-methylidene-1-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-7-yl]thiophene-2-carboximidamide
SMILESC=C1CCCc2cc(/N=C(\N)c3cccs3)ccc2N1CCN1CCCC1
InChIInChI=1S/C22H28N4S/c1-17-6-4-7-18-16-19(24-22(23)21-8-5-15-27-21)9-10-20(18)26(17)14-13-25-11-2-3-12-25/h5,8-10,15-16H,1-4,6-7,11-14H2,(H2,23,24)
InChIKeyLWFWKTHLEMRNIC-UHFFFAOYSA-N
XLogP4.54
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'-[2-methylidene-1-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-7-yl]thiophene-2-carboximidamide?
The IUPAC name of N'-[2-methylidene-1-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-7-yl]thiophene-2-carboximidamide (CID 59807124) is N'-[2-methylidene-1-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-7-yl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[2-methylidene-1-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-7-yl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[2-methylidene-1-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-7-yl]thiophene-2-carboximidamide is C=C1CCCc2cc(/N=C(\N)c3cccs3)ccc2N1CCN1CCCC1.
What is the InChIKey of N'-[2-methylidene-1-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-7-yl]thiophene-2-carboximidamide?
The InChIKey is LWFWKTHLEMRNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4S/c1-17-6-4-7-18-16-19(24-22(23)21-8-5-15-27-21)9-10-20(18)26(17)14-13-25-11-2-3-12-25/h5,8-10,15-16H,1-4,6-7,11-14H2,(H2,23,24).
What are the key properties of N'-[2-methylidene-1-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-7-yl]thiophene-2-carboximidamide?
N'-[2-methylidene-1-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-7-yl]thiophene-2-carboximidamide has a molecular weight of 380.56 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-methylidene-1-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-7-yl]thiophene-2-carboximidamide is sourced from PubChem (CID 59807124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).