4-[[2-[(3,5-ditert-butylphenyl)methylsulfanyl]-3-pyridinyl]methyl]piperazine-1-carboximidamide

C26H39N5S — CID 89061825

IUPAC4-[[2-[(3,5-ditert-butylphenyl)methylsulfanyl]-3-pyridinyl]methyl]piperazine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCN(Cc2cccnc2SCc2cc(C(C)(C)C)cc(C(C)(C)C)c2)CC1
InChIInChI=1S/C26H39N5S/c1-25(2,3)21-14-19(15-22(16-21)26(4,5)6)18-32-23-20(8-7-9-29-23)17-30-10-12-31(13-11-30)24(27)28/h7-9,14-16H,10-13,17-18H2,1-6H3,(H3,27,28)
InChIKeyTWXUHRCWVNAGAN-UHFFFAOYSA-N
MW453.70 g/mol
LogP4.98
Rot. Bonds5

About 4-[[2-[(3,5-ditert-butylphenyl)methylsulfanyl]-3-pyridinyl]methyl]piperazine-1-carboximidamide

4-[[2-[(3,5-ditert-butylphenyl)methylsulfanyl]-3-pyridinyl]methyl]piperazine-1-carboximidamide (PubChem CID 89061825) has the molecular formula C26H39N5S and a molecular weight of 453.70 g/mol. Its IUPAC name is 4-[[2-[(3,5-ditert-butylphenyl)methylsulfanyl]-3-pyridinyl]methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[[2-[(3,5-ditert-butylphenyl)methylsulfanyl]-3-pyridinyl]methyl]piperazine-1-carboximidamide
PubChem CID89061825
Molecular FormulaC26H39N5S
Molecular Weight453.70 g/mol
Exact Mass453.29
IUPAC Name4-[[2-[(3,5-ditert-butylphenyl)methylsulfanyl]-3-pyridinyl]methyl]piperazine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCN(Cc2cccnc2SCc2cc(C(C)(C)C)cc(C(C)(C)C)c2)CC1
InChIInChI=1S/C26H39N5S/c1-25(2,3)21-14-19(15-22(16-21)26(4,5)6)18-32-23-20(8-7-9-29-23)17-30-10-12-31(13-11-30)24(27)28/h7-9,14-16H,10-13,17-18H2,1-6H3,(H3,27,28)
InChIKeyTWXUHRCWVNAGAN-UHFFFAOYSA-N
XLogP4.98
TPSA69.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.70
LogP ≤ 54.98
H-Bond Donors ≤ 52
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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Related Compounds

4-[[2-[3-(2,5-difluorophenyl)propyl]-3-pyridinyl]methyl]piperazine-1-carboximidamide
CID 90999259
3-[(4,4-diethylpiperidin-1-yl)methyl]pyridine-2-carboximidamide
CID 63158312
4-[(4-methoxyphenyl)methyl]piperazine-1-carboximidamide
CID 3043164
bis(4-[(3-methoxyphenyl)methyl]piperazine-1-carboximidamide);sulfuric acid
CID 3043161
1-[4-[[2-(propylamino)-3-pyridinyl]methyl]piperazin-1-yl]ethanone
CID 62470561
1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 62466270
ethyl 4-[[7-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-8-hydroxyquinolin-5-yl]methyl]piperazine-1-carboxylate
CID 3471245
1-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 63103864
(Z)-2-chloro-3-[4-[(2-propyl-3-pyridinyl)methyl]piperazin-1-yl]but-2-enamide
CID 177290484
3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]pyridine-2-carboximidamide
CID 62895733
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone
CID 34563641
tert-butyl 4-[[2-(hydroxymethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 138471901

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3,5-ditert-butylphenyl)methylsulfanyl]-3-pyridinyl]methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-[[2-[(3,5-ditert-butylphenyl)methylsulfanyl]-3-pyridinyl]methyl]piperazine-1-carboximidamide (CID 89061825) is 4-[[2-[(3,5-ditert-butylphenyl)methylsulfanyl]-3-pyridinyl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-[[2-[(3,5-ditert-butylphenyl)methylsulfanyl]-3-pyridinyl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-[[2-[(3,5-ditert-butylphenyl)methylsulfanyl]-3-pyridinyl]methyl]piperazine-1-carboximidamide is [H]/N=C(\N)N1CCN(Cc2cccnc2SCc2cc(C(C)(C)C)cc(C(C)(C)C)c2)CC1.
What is the InChIKey of 4-[[2-[(3,5-ditert-butylphenyl)methylsulfanyl]-3-pyridinyl]methyl]piperazine-1-carboximidamide?
The InChIKey is TWXUHRCWVNAGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5S/c1-25(2,3)21-14-19(15-22(16-21)26(4,5)6)18-32-23-20(8-7-9-29-23)17-30-10-12-31(13-11-30)24(27)28/h7-9,14-16H,10-13,17-18H2,1-6H3,(H3,27,28).
What are the key properties of 4-[[2-[(3,5-ditert-butylphenyl)methylsulfanyl]-3-pyridinyl]methyl]piperazine-1-carboximidamide?
4-[[2-[(3,5-ditert-butylphenyl)methylsulfanyl]-3-pyridinyl]methyl]piperazine-1-carboximidamide has a molecular weight of 453.70 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3,5-ditert-butylphenyl)methylsulfanyl]-3-pyridinyl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 89061825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).