5-[[5-[[3-methyl-4-[3-[(1-methylpiperidin-4-yl)amino]prop-1-ynyl]phenoxy]methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]cyclopentane-1,1,2,2,3,3,4,4,5-nonathiol

C29H36N6OS10 — CID 139298927

IUPAC5-[[5-[[3-methyl-4-[3-[(1-methylpiperidin-4-yl)amino]prop-1-ynyl]phenoxy]methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]cyclopentane-1,1,2,2,3,3,4,4,5-nonathiol
SMILESCc1cc(OCc2nnc(SC3(S)C(S)(S)C(S)(S)C(S)(S)C3(S)S)n2-c2cccnc2)ccc1C#CCNC1CCN(C)CC1
InChIInChI=1S/C29H36N6OS10/c1-18-15-22(8-7-19(18)5-3-12-31-20-9-13-34(2)14-10-20)36-17-23-32-33-24(35(23)21-6-4-11-30-16-21)46-29(45)27(41,42)25(37,38)26(39,40)28(29,43)44/h4,6-8,11,15-16,20,31,37-45H,9-10,12-14,17H2,1-2H3
InChIKeyZZONYHPMYPYZAY-UHFFFAOYSA-N
MW805.32 g/mol
LogP5.54
Rot. Bonds8

About 5-[[5-[[3-methyl-4-[3-[(1-methylpiperidin-4-yl)amino]prop-1-ynyl]phenoxy]methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]cyclopentane-1,1,2,2,3,3,4,4,5-nonathiol

5-[[5-[[3-methyl-4-[3-[(1-methylpiperidin-4-yl)amino]prop-1-ynyl]phenoxy]methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]cyclopentane-1,1,2,2,3,3,4,4,5-nonathiol (PubChem CID 139298927) has the molecular formula C29H36N6OS10 and a molecular weight of 805.32 g/mol. Its IUPAC name is 5-[[5-[[3-methyl-4-[3-[(1-methylpiperidin-4-yl)amino]prop-1-ynyl]phenoxy]methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]cyclopentane-1,1,2,2,3,3,4,4,5-nonathiol.

Molecular Properties

Compound Name5-[[5-[[3-methyl-4-[3-[(1-methylpiperidin-4-yl)amino]prop-1-ynyl]phenoxy]methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]cyclopentane-1,1,2,2,3,3,4,4,5-nonathiol
PubChem CID139298927
Molecular FormulaC29H36N6OS10
Molecular Weight805.32 g/mol
Exact Mass804.02
IUPAC Name5-[[5-[[3-methyl-4-[3-[(1-methylpiperidin-4-yl)amino]prop-1-ynyl]phenoxy]methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]cyclopentane-1,1,2,2,3,3,4,4,5-nonathiol
SMILESCc1cc(OCc2nnc(SC3(S)C(S)(S)C(S)(S)C(S)(S)C3(S)S)n2-c2cccnc2)ccc1C#CCNC1CCN(C)CC1
InChIInChI=1S/C29H36N6OS10/c1-18-15-22(8-7-19(18)5-3-12-31-20-9-13-34(2)14-10-20)36-17-23-32-33-24(35(23)21-6-4-11-30-16-21)46-29(45)27(41,42)25(37,38)26(39,40)28(29,43)44/h4,6-8,11,15-16,20,31,37-45H,9-10,12-14,17H2,1-2H3
InChIKeyZZONYHPMYPYZAY-UHFFFAOYSA-N
XLogP5.54
TPSA68.10 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500805.32
LogP ≤ 55.54
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[[5-[[3-methyl-4-[3-[(1-methylpiperidin-4-yl)amino]prop-1-ynyl]phenoxy]methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]cyclopentane-1,1,2,2,3,3,4,4,5-nonathiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[[3-methyl-4-[3-[(1-methylpiperidin-4-yl)amino]prop-1-ynyl]phenoxy]methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]cyclopentane-1,1,2,2,3,3,4,4,5-nonathiol?
The IUPAC name of 5-[[5-[[3-methyl-4-[3-[(1-methylpiperidin-4-yl)amino]prop-1-ynyl]phenoxy]methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]cyclopentane-1,1,2,2,3,3,4,4,5-nonathiol (CID 139298927) is 5-[[5-[[3-methyl-4-[3-[(1-methylpiperidin-4-yl)amino]prop-1-ynyl]phenoxy]methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]cyclopentane-1,1,2,2,3,3,4,4,5-nonathiol.
What is the SMILES notation for 5-[[5-[[3-methyl-4-[3-[(1-methylpiperidin-4-yl)amino]prop-1-ynyl]phenoxy]methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]cyclopentane-1,1,2,2,3,3,4,4,5-nonathiol?
The canonical SMILES for 5-[[5-[[3-methyl-4-[3-[(1-methylpiperidin-4-yl)amino]prop-1-ynyl]phenoxy]methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]cyclopentane-1,1,2,2,3,3,4,4,5-nonathiol is Cc1cc(OCc2nnc(SC3(S)C(S)(S)C(S)(S)C(S)(S)C3(S)S)n2-c2cccnc2)ccc1C#CCNC1CCN(C)CC1.
What is the InChIKey of 5-[[5-[[3-methyl-4-[3-[(1-methylpiperidin-4-yl)amino]prop-1-ynyl]phenoxy]methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]cyclopentane-1,1,2,2,3,3,4,4,5-nonathiol?
The InChIKey is ZZONYHPMYPYZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6OS10/c1-18-15-22(8-7-19(18)5-3-12-31-20-9-13-34(2)14-10-20)36-17-23-32-33-24(35(23)21-6-4-11-30-16-21)46-29(45)27(41,42)25(37,38)26(39,40)28(29,43)44/h4,6-8,11,15-16,20,31,37-45H,9-10,12-14,17H2,1-2H3.
What are the key properties of 5-[[5-[[3-methyl-4-[3-[(1-methylpiperidin-4-yl)amino]prop-1-ynyl]phenoxy]methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]cyclopentane-1,1,2,2,3,3,4,4,5-nonathiol?
5-[[5-[[3-methyl-4-[3-[(1-methylpiperidin-4-yl)amino]prop-1-ynyl]phenoxy]methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]cyclopentane-1,1,2,2,3,3,4,4,5-nonathiol has a molecular weight of 805.32 g/mol, XLogP of 5.54, 8 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[[3-methyl-4-[3-[(1-methylpiperidin-4-yl)amino]prop-1-ynyl]phenoxy]methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]cyclopentane-1,1,2,2,3,3,4,4,5-nonathiol is sourced from PubChem (CID 139298927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).