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

C21H29N5O2S — CID 111081338

IUPACN'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESCOc1ccc(C2(C/N=C(\N)N3CCN(c4nccs4)CC3)CCOCC2)cc1
InChIInChI=1S/C21H29N5O2S/c1-27-18-4-2-17(3-5-18)21(6-13-28-14-7-21)16-24-19(22)25-9-11-26(12-10-25)20-23-8-15-29-20/h2-5,8,15H,6-7,9-14,16H2,1H3,(H2,22,24)
InChIKeyJWDWFZXOSNFJIO-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.34
Rot. Bonds5

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

N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (PubChem CID 111081338) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
PubChem CID111081338
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC NameN'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESCOc1ccc(C2(C/N=C(\N)N3CCN(c4nccs4)CC3)CCOCC2)cc1
InChIInChI=1S/C21H29N5O2S/c1-27-18-4-2-17(3-5-18)21(6-13-28-14-7-21)16-24-19(22)25-9-11-26(12-10-25)20-23-8-15-29-20/h2-5,8,15H,6-7,9-14,16H2,1H3,(H2,22,24)
InChIKeyJWDWFZXOSNFJIO-UHFFFAOYSA-N
XLogP2.34
TPSA76.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.34
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

4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]oxane-4-carboxamide
CID 111069180
N'-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111027825
N'-[3-(4-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111079475
N'-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111037682
N'-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111079001
N'-ethyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 62360283
1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 111081288
1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111081287
N'-[(1-propoxycyclohexyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111823278
N'-[(2-methoxy-3-pyridinyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111050682
N'-(2-methoxy-2-methylpropyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111814741
N'-[2-(3-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111820409

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (CID 111081338) is N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is COc1ccc(C2(C/N=C(\N)N3CCN(c4nccs4)CC3)CCOCC2)cc1.
What is the InChIKey of N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The InChIKey is JWDWFZXOSNFJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-27-18-4-2-17(3-5-18)21(6-13-28-14-7-21)16-24-19(22)25-9-11-26(12-10-25)20-23-8-15-29-20/h2-5,8,15H,6-7,9-14,16H2,1H3,(H2,22,24).
What are the key properties of N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide has a molecular weight of 415.56 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 111081338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).