N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

C19H25BrN6S — CID 111076762

IUPACN'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESN/C(=N\CC1CCN(c2ccc(Br)cc2)C1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C19H25BrN6S/c20-16-1-3-17(4-2-16)26-7-5-15(14-26)13-23-18(21)24-8-10-25(11-9-24)19-22-6-12-27-19/h1-4,6,12,15H,5,7-11,13-14H2,(H2,21,23)
InChIKeyOBAUIWLYQPHMIA-UHFFFAOYSA-N
MW449.42 g/mol
LogP2.87
Rot. Bonds4

About N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (PubChem CID 111076762) has the molecular formula C19H25BrN6S and a molecular weight of 449.42 g/mol. Its IUPAC name is N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
PubChem CID111076762
Molecular FormulaC19H25BrN6S
Molecular Weight449.42 g/mol
Exact Mass448.10
IUPAC NameN'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESN/C(=N\CC1CCN(c2ccc(Br)cc2)C1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C19H25BrN6S/c20-16-1-3-17(4-2-16)26-7-5-15(14-26)13-23-18(21)24-8-10-25(11-9-24)19-22-6-12-27-19/h1-4,6,12,15H,5,7-11,13-14H2,(H2,21,23)
InChIKeyOBAUIWLYQPHMIA-UHFFFAOYSA-N
XLogP2.87
TPSA60.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 52.87
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'}

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Related Compounds

N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111069445
N'-[(1-ethylpiperidin-3-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111084304
N'-[2-(4-bromophenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111089021
4-(1,3-thiazol-2-yl)-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide
CID 111084395
N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111073461
N'-ethyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 62360283
tert-butyl 3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111083010
N'-[(1-ethylpiperidin-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111803536
N'-[(1-ethylpyrrolidin-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111026582
N'-[(4-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111026007
N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111092153
N'-[(3-bromo-5-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111076982

Frequently Asked Questions

What is the IUPAC name of N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (CID 111076762) is N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is N/C(=N\CC1CCN(c2ccc(Br)cc2)C1)N1CCN(c2nccs2)CC1.
What is the InChIKey of N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The InChIKey is OBAUIWLYQPHMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN6S/c20-16-1-3-17(4-2-16)26-7-5-15(14-26)13-23-18(21)24-8-10-25(11-9-24)19-22-6-12-27-19/h1-4,6,12,15H,5,7-11,13-14H2,(H2,21,23).
What are the key properties of N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide has a molecular weight of 449.42 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 111076762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).