2-[5-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]pent-4-ynyl]guanidine

C26H31N5OS — CID 67513044

IUPAC2-[5-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]pent-4-ynyl]guanidine
SMILESCN1CCC(OC(c2cccc(C#CCCCN=C(N)N)c2)c2nc3ccccc3s2)CC1
InChIInChI=1S/C26H31N5OS/c1-31-16-13-21(14-17-31)32-24(25-30-22-11-4-5-12-23(22)33-25)20-10-7-9-19(18-20)8-3-2-6-15-29-26(27)28/h4-5,7,9-12,18,21,24H,2,6,13-17H2,1H3,(H4,27,28,29)
InChIKeyJBKOUTQZBDRDNL-UHFFFAOYSA-N
MW461.64 g/mol
LogP3.90
Rot. Bonds7

About 2-[5-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]pent-4-ynyl]guanidine

2-[5-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]pent-4-ynyl]guanidine (PubChem CID 67513044) has the molecular formula C26H31N5OS and a molecular weight of 461.64 g/mol. Its IUPAC name is 2-[5-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]pent-4-ynyl]guanidine.

Molecular Properties

Compound Name2-[5-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]pent-4-ynyl]guanidine
PubChem CID67513044
Molecular FormulaC26H31N5OS
Molecular Weight461.64 g/mol
Exact Mass461.22
IUPAC Name2-[5-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]pent-4-ynyl]guanidine
SMILESCN1CCC(OC(c2cccc(C#CCCCN=C(N)N)c2)c2nc3ccccc3s2)CC1
InChIInChI=1S/C26H31N5OS/c1-31-16-13-21(14-17-31)32-24(25-30-22-11-4-5-12-23(22)33-25)20-10-7-9-19(18-20)8-3-2-6-15-29-26(27)28/h4-5,7,9-12,18,21,24H,2,6,13-17H2,1H3,(H4,27,28,29)
InChIKeyJBKOUTQZBDRDNL-UHFFFAOYSA-N
XLogP3.90
TPSA89.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.64
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]pent-4-ynyl]guanidine?
The IUPAC name of 2-[5-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]pent-4-ynyl]guanidine (CID 67513044) is 2-[5-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]pent-4-ynyl]guanidine.
What is the SMILES notation for 2-[5-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]pent-4-ynyl]guanidine?
The canonical SMILES for 2-[5-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]pent-4-ynyl]guanidine is CN1CCC(OC(c2cccc(C#CCCCN=C(N)N)c2)c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[5-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]pent-4-ynyl]guanidine?
The InChIKey is JBKOUTQZBDRDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5OS/c1-31-16-13-21(14-17-31)32-24(25-30-22-11-4-5-12-23(22)33-25)20-10-7-9-19(18-20)8-3-2-6-15-29-26(27)28/h4-5,7,9-12,18,21,24H,2,6,13-17H2,1H3,(H4,27,28,29).
What are the key properties of 2-[5-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]pent-4-ynyl]guanidine?
2-[5-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]pent-4-ynyl]guanidine has a molecular weight of 461.64 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]pent-4-ynyl]guanidine is sourced from PubChem (CID 67513044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).