2-[(E)-1-[4-methyl-2-[4-(4-morpholin-4-ylbut-1-ynyl)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine

C21H26N6OS — CID 155550514

IUPAC2-[(E)-1-[4-methyl-2-[4-(4-morpholin-4-ylbut-1-ynyl)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine
SMILESC/C(=N\N=C(N)N)c1sc(-c2ccc(C#CCCN3CCOCC3)cc2)nc1C
InChIInChI=1S/C21H26N6OS/c1-15-19(16(2)25-26-21(22)23)29-20(24-15)18-8-6-17(7-9-18)5-3-4-10-27-11-13-28-14-12-27/h6-9H,4,10-14H2,1-2H3,(H4,22,23,26)/b25-16+
InChIKeyOMQPSIOLNSVFIO-PCLIKHOPSA-N
MW410.55 g/mol
LogP2.19
Rot. Bonds5

About 2-[(E)-1-[4-methyl-2-[4-(4-morpholin-4-ylbut-1-ynyl)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine

2-[(E)-1-[4-methyl-2-[4-(4-morpholin-4-ylbut-1-ynyl)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine (PubChem CID 155550514) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is 2-[(E)-1-[4-methyl-2-[4-(4-morpholin-4-ylbut-1-ynyl)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-1-[4-methyl-2-[4-(4-morpholin-4-ylbut-1-ynyl)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine
PubChem CID155550514
Molecular FormulaC21H26N6OS
Molecular Weight410.55 g/mol
Exact Mass410.19
IUPAC Name2-[(E)-1-[4-methyl-2-[4-(4-morpholin-4-ylbut-1-ynyl)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine
SMILESC/C(=N\N=C(N)N)c1sc(-c2ccc(C#CCCN3CCOCC3)cc2)nc1C
InChIInChI=1S/C21H26N6OS/c1-15-19(16(2)25-26-21(22)23)29-20(24-15)18-8-6-17(7-9-18)5-3-4-10-27-11-13-28-14-12-27/h6-9H,4,10-14H2,1-2H3,(H4,22,23,26)/b25-16+
InChIKeyOMQPSIOLNSVFIO-PCLIKHOPSA-N
XLogP2.19
TPSA102.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-[4-methyl-2-[4-(4-morpholin-4-ylbut-1-ynyl)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The IUPAC name of 2-[(E)-1-[4-methyl-2-[4-(4-morpholin-4-ylbut-1-ynyl)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine (CID 155550514) is 2-[(E)-1-[4-methyl-2-[4-(4-morpholin-4-ylbut-1-ynyl)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-1-[4-methyl-2-[4-(4-morpholin-4-ylbut-1-ynyl)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The canonical SMILES for 2-[(E)-1-[4-methyl-2-[4-(4-morpholin-4-ylbut-1-ynyl)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine is C/C(=N\N=C(N)N)c1sc(-c2ccc(C#CCCN3CCOCC3)cc2)nc1C.
What is the InChIKey of 2-[(E)-1-[4-methyl-2-[4-(4-morpholin-4-ylbut-1-ynyl)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The InChIKey is OMQPSIOLNSVFIO-PCLIKHOPSA-N. The full InChI is InChI=1S/C21H26N6OS/c1-15-19(16(2)25-26-21(22)23)29-20(24-15)18-8-6-17(7-9-18)5-3-4-10-27-11-13-28-14-12-27/h6-9H,4,10-14H2,1-2H3,(H4,22,23,26)/b25-16+.
What are the key properties of 2-[(E)-1-[4-methyl-2-[4-(4-morpholin-4-ylbut-1-ynyl)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine?
2-[(E)-1-[4-methyl-2-[4-(4-morpholin-4-ylbut-1-ynyl)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine has a molecular weight of 410.55 g/mol, XLogP of 2.19, 5 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-(4-morpholin-4-ylbut-1-ynyl)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine is sourced from PubChem (CID 155550514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).