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

C21H29N5O2S — CID 111101167

IUPACN'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESCOc1ccc(C/N=C(\N)N2CCN(c3nccs3)CC2)cc1OC1CCCC1
InChIInChI=1S/C21H29N5O2S/c1-27-18-7-6-16(14-19(18)28-17-4-2-3-5-17)15-24-20(22)25-9-11-26(12-10-25)21-23-8-13-29-21/h6-8,13-14,17H,2-5,9-12,15H2,1H3,(H2,22,24)
InChIKeyVACOBLIUDCCKHC-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.11
Rot. Bonds6

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

N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (PubChem CID 111101167) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
PubChem CID111101167
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC NameN'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESCOc1ccc(C/N=C(\N)N2CCN(c3nccs3)CC2)cc1OC1CCCC1
InChIInChI=1S/C21H29N5O2S/c1-27-18-7-6-16(14-19(18)28-17-4-2-3-5-17)15-24-20(22)25-9-11-26(12-10-25)21-23-8-13-29-21/h6-8,13-14,17H,2-5,9-12,15H2,1H3,(H2,22,24)
InChIKeyVACOBLIUDCCKHC-UHFFFAOYSA-N
XLogP3.11
TPSA76.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.11
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

N'-[(4-methoxy-3-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111095770
N'-[(4-methoxy-3-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111095769
N'-[(6-cyclopentyloxy-3-pyridinyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111050076
N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111051871
N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111068613
N'-[(4-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111026007
N'-[(4-tert-butylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111045490
N'-[(4-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111025747
N'-[(3-fluoro-4-hydroxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111817122
N'-[(2,3-dimethoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111045872
N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111041259
N'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111816330

Frequently Asked Questions

What is the IUPAC name of N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (CID 111101167) is N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is COc1ccc(C/N=C(\N)N2CCN(c3nccs3)CC2)cc1OC1CCCC1.
What is the InChIKey of N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The InChIKey is VACOBLIUDCCKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-27-18-7-6-16(14-19(18)28-17-4-2-3-5-17)15-24-20(22)25-9-11-26(12-10-25)21-23-8-13-29-21/h6-8,13-14,17H,2-5,9-12,15H2,1H3,(H2,22,24).
What are the key properties of N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide has a molecular weight of 415.56 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 111101167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).