N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

C21H31IN6S — CID 111085992

IUPACN'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCc1ccc(C(C/N=C(\N)N2CCN(c3nccs3)CC2)N2CCCC2)cc1.I
InChIInChI=1S/C21H30N6S.HI/c1-17-4-6-18(7-5-17)19(25-9-2-3-10-25)16-24-20(22)26-11-13-27(14-12-26)21-23-8-15-28-21;/h4-8,15,19H,2-3,9-14,16H2,1H3,(H2,22,24);1H
InChIKeyRUVNGWVBZNDHLS-UHFFFAOYSA-N
MW526.49 g/mol
LogP3.34
Rot. Bonds5

About N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111085992) has the molecular formula C21H31IN6S and a molecular weight of 526.49 g/mol. Its IUPAC name is N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111085992
Molecular FormulaC21H31IN6S
Molecular Weight526.49 g/mol
Exact Mass526.14
IUPAC NameN'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCc1ccc(C(C/N=C(\N)N2CCN(c3nccs3)CC2)N2CCCC2)cc1.I
InChIInChI=1S/C21H30N6S.HI/c1-17-4-6-18(7-5-17)19(25-9-2-3-10-25)16-24-20(22)26-11-13-27(14-12-26)21-23-8-15-28-21;/h4-8,15,19H,2-3,9-14,16H2,1H3,(H2,22,24);1H
InChIKeyRUVNGWVBZNDHLS-UHFFFAOYSA-N
XLogP3.34
TPSA60.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 111085992) is N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is Cc1ccc(C(C/N=C(\N)N2CCN(c3nccs3)CC2)N2CCCC2)cc1.I.
What is the InChIKey of N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is RUVNGWVBZNDHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6S.HI/c1-17-4-6-18(7-5-17)19(25-9-2-3-10-25)16-24-20(22)26-11-13-27(14-12-26)21-23-8-15-28-21;/h4-8,15,19H,2-3,9-14,16H2,1H3,(H2,22,24);1H.
What are the key properties of N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 526.49 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111085992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).