4-[piperidin-4-yl-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]amino]benzenethiol

C26H31N3O3S — CID 70998943

IUPAC4-[piperidin-4-yl-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]amino]benzenethiol
SMILESCOc1cc(-c2cncc(CN(c3ccc(S)cc3)C3CCNCC3)c2)cc(OC)c1OC
InChIInChI=1S/C26H31N3O3S/c1-30-24-13-19(14-25(31-2)26(24)32-3)20-12-18(15-28-16-20)17-29(22-8-10-27-11-9-22)21-4-6-23(33)7-5-21/h4-7,12-16,22,27,33H,8-11,17H2,1-3H3
InChIKeyPXTBTLRZNGOLHP-UHFFFAOYSA-N
MW465.62 g/mol
LogP4.82
Rot. Bonds8

About 4-[piperidin-4-yl-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]amino]benzenethiol

4-[piperidin-4-yl-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]amino]benzenethiol (PubChem CID 70998943) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is 4-[piperidin-4-yl-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]amino]benzenethiol.

Molecular Properties

Compound Name4-[piperidin-4-yl-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]amino]benzenethiol
PubChem CID70998943
Molecular FormulaC26H31N3O3S
Molecular Weight465.62 g/mol
Exact Mass465.21
IUPAC Name4-[piperidin-4-yl-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]amino]benzenethiol
SMILESCOc1cc(-c2cncc(CN(c3ccc(S)cc3)C3CCNCC3)c2)cc(OC)c1OC
InChIInChI=1S/C26H31N3O3S/c1-30-24-13-19(14-25(31-2)26(24)32-3)20-12-18(15-28-16-20)17-29(22-8-10-27-11-9-22)21-4-6-23(33)7-5-21/h4-7,12-16,22,27,33H,8-11,17H2,1-3H3
InChIKeyPXTBTLRZNGOLHP-UHFFFAOYSA-N
XLogP4.82
TPSA55.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[piperidin-4-yl-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]amino]benzenethiol?
The IUPAC name of 4-[piperidin-4-yl-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]amino]benzenethiol (CID 70998943) is 4-[piperidin-4-yl-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]amino]benzenethiol.
What is the SMILES notation for 4-[piperidin-4-yl-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]amino]benzenethiol?
The canonical SMILES for 4-[piperidin-4-yl-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]amino]benzenethiol is COc1cc(-c2cncc(CN(c3ccc(S)cc3)C3CCNCC3)c2)cc(OC)c1OC.
What is the InChIKey of 4-[piperidin-4-yl-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]amino]benzenethiol?
The InChIKey is PXTBTLRZNGOLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-30-24-13-19(14-25(31-2)26(24)32-3)20-12-18(15-28-16-20)17-29(22-8-10-27-11-9-22)21-4-6-23(33)7-5-21/h4-7,12-16,22,27,33H,8-11,17H2,1-3H3.
What are the key properties of 4-[piperidin-4-yl-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]amino]benzenethiol?
4-[piperidin-4-yl-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]amino]benzenethiol has a molecular weight of 465.62 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[piperidin-4-yl-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]amino]benzenethiol is sourced from PubChem (CID 70998943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).