2-[(E)-1-[4-methyl-2-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine

C22H32N6OS — CID 155556741

IUPAC2-[(E)-1-[4-methyl-2-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine
SMILESC/C(=N\N=C(N)N)c1sc(-c2ccc(OCCCCCN3CCCC3)cc2)nc1C
InChIInChI=1S/C22H32N6OS/c1-16-20(17(2)26-27-22(23)24)30-21(25-16)18-8-10-19(11-9-18)29-15-7-3-4-12-28-13-5-6-14-28/h8-11H,3-7,12-15H2,1-2H3,(H4,23,24,27)/b26-17+
InChIKeyUADZDKRCXAPKEK-YZSQISJMSA-N
MW428.61 g/mol
LogP3.76
Rot. Bonds10

About 2-[(E)-1-[4-methyl-2-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine

2-[(E)-1-[4-methyl-2-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine (PubChem CID 155556741) has the molecular formula C22H32N6OS and a molecular weight of 428.61 g/mol. Its IUPAC name is 2-[(E)-1-[4-methyl-2-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-1-[4-methyl-2-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine
PubChem CID155556741
Molecular FormulaC22H32N6OS
Molecular Weight428.61 g/mol
Exact Mass428.24
IUPAC Name2-[(E)-1-[4-methyl-2-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine
SMILESC/C(=N\N=C(N)N)c1sc(-c2ccc(OCCCCCN3CCCC3)cc2)nc1C
InChIInChI=1S/C22H32N6OS/c1-16-20(17(2)26-27-22(23)24)30-21(25-16)18-8-10-19(11-9-18)29-15-7-3-4-12-28-13-5-6-14-28/h8-11H,3-7,12-15H2,1-2H3,(H4,23,24,27)/b26-17+
InChIKeyUADZDKRCXAPKEK-YZSQISJMSA-N
XLogP3.76
TPSA102.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-[4-methyl-2-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The IUPAC name of 2-[(E)-1-[4-methyl-2-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine (CID 155556741) is 2-[(E)-1-[4-methyl-2-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-1-[4-methyl-2-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The canonical SMILES for 2-[(E)-1-[4-methyl-2-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine is C/C(=N\N=C(N)N)c1sc(-c2ccc(OCCCCCN3CCCC3)cc2)nc1C.
What is the InChIKey of 2-[(E)-1-[4-methyl-2-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The InChIKey is UADZDKRCXAPKEK-YZSQISJMSA-N. The full InChI is InChI=1S/C22H32N6OS/c1-16-20(17(2)26-27-22(23)24)30-21(25-16)18-8-10-19(11-9-18)29-15-7-3-4-12-28-13-5-6-14-28/h8-11H,3-7,12-15H2,1-2H3,(H4,23,24,27)/b26-17+.
What are the key properties of 2-[(E)-1-[4-methyl-2-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine?
2-[(E)-1-[4-methyl-2-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine has a molecular weight of 428.61 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[4-methyl-2-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine is sourced from PubChem (CID 155556741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).