N'-[4-[4-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide

C32H40N4O2S — CID 10053994

IUPACN'-[4-[4-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide
SMILESCC(C)(C)c1cc(/C=C/C(=O)N2CCN(c3ccc(/N=C(\N)c4cccs4)cc3)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C32H40N4O2S/c1-31(2,3)25-20-22(21-26(29(25)38)32(4,5)6)9-14-28(37)36-17-15-35(16-18-36)24-12-10-23(11-13-24)34-30(33)27-8-7-19-39-27/h7-14,19-21,38H,15-18H2,1-6H3,(H2,33,34)/b14-9+
InChIKeySNLVWAGIWHLWOH-NTEUORMPSA-N
MW544.77 g/mol
LogP6.45
Rot. Bonds5

About N'-[4-[4-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide

N'-[4-[4-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide (PubChem CID 10053994) has the molecular formula C32H40N4O2S and a molecular weight of 544.77 g/mol. Its IUPAC name is N'-[4-[4-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[4-[4-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide
PubChem CID10053994
Molecular FormulaC32H40N4O2S
Molecular Weight544.77 g/mol
Exact Mass544.29
IUPAC NameN'-[4-[4-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide
SMILESCC(C)(C)c1cc(/C=C/C(=O)N2CCN(c3ccc(/N=C(\N)c4cccs4)cc3)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C32H40N4O2S/c1-31(2,3)25-20-22(21-26(29(25)38)32(4,5)6)9-14-28(37)36-17-15-35(16-18-36)24-12-10-23(11-13-24)34-30(33)27-8-7-19-39-27/h7-14,19-21,38H,15-18H2,1-6H3,(H2,33,34)/b14-9+
InChIKeySNLVWAGIWHLWOH-NTEUORMPSA-N
XLogP6.45
TPSA82.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.77
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[4-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide?
The IUPAC name of N'-[4-[4-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide (CID 10053994) is N'-[4-[4-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[4-[4-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[4-[4-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide is CC(C)(C)c1cc(/C=C/C(=O)N2CCN(c3ccc(/N=C(\N)c4cccs4)cc3)CC2)cc(C(C)(C)C)c1O.
What is the InChIKey of N'-[4-[4-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide?
The InChIKey is SNLVWAGIWHLWOH-NTEUORMPSA-N. The full InChI is InChI=1S/C32H40N4O2S/c1-31(2,3)25-20-22(21-26(29(25)38)32(4,5)6)9-14-28(37)36-17-15-35(16-18-36)24-12-10-23(11-13-24)34-30(33)27-8-7-19-39-27/h7-14,19-21,38H,15-18H2,1-6H3,(H2,33,34)/b14-9+.
What are the key properties of N'-[4-[4-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide?
N'-[4-[4-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide has a molecular weight of 544.77 g/mol, XLogP of 6.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[4-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide is sourced from PubChem (CID 10053994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).