1-ethyl-3-[4-[6-[2-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]morpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-2-methylguanidine

C22H27FN6OS — CID 145104548

IUPAC1-ethyl-3-[4-[6-[2-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]morpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-2-methylguanidine
SMILESC=C/C(F)=C(\C=C)C1CN(c2cccc(-c3csc(N/C(=N/C)NCC)n3)n2)CCO1
InChIInChI=1S/C22H27FN6OS/c1-5-15(16(23)6-2)19-13-29(11-12-30-19)20-10-8-9-17(26-20)18-14-31-22(27-18)28-21(24-4)25-7-3/h5-6,8-10,14,19H,1-2,7,11-13H2,3-4H3,(H2,24,25,27,28)/b16-15-
InChIKeySHCUQIGBMMARIR-NXVVXOECSA-N
MW442.56 g/mol
LogP4.01
Rot. Bonds7

About 1-ethyl-3-[4-[6-[2-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]morpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-2-methylguanidine

1-ethyl-3-[4-[6-[2-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]morpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-2-methylguanidine (PubChem CID 145104548) has the molecular formula C22H27FN6OS and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-ethyl-3-[4-[6-[2-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]morpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-2-methylguanidine.

Molecular Properties

Compound Name1-ethyl-3-[4-[6-[2-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]morpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-2-methylguanidine
PubChem CID145104548
Molecular FormulaC22H27FN6OS
Molecular Weight442.56 g/mol
Exact Mass442.20
IUPAC Name1-ethyl-3-[4-[6-[2-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]morpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-2-methylguanidine
SMILESC=C/C(F)=C(\C=C)C1CN(c2cccc(-c3csc(N/C(=N/C)NCC)n3)n2)CCO1
InChIInChI=1S/C22H27FN6OS/c1-5-15(16(23)6-2)19-13-29(11-12-30-19)20-10-8-9-17(26-20)18-14-31-22(27-18)28-21(24-4)25-7-3/h5-6,8-10,14,19H,1-2,7,11-13H2,3-4H3,(H2,24,25,27,28)/b16-15-
InChIKeySHCUQIGBMMARIR-NXVVXOECSA-N
XLogP4.01
TPSA74.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.01
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[6-[2-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]morpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-2-methylguanidine?
The IUPAC name of 1-ethyl-3-[4-[6-[2-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]morpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-2-methylguanidine (CID 145104548) is 1-ethyl-3-[4-[6-[2-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]morpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-2-methylguanidine.
What is the SMILES notation for 1-ethyl-3-[4-[6-[2-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]morpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-2-methylguanidine?
The canonical SMILES for 1-ethyl-3-[4-[6-[2-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]morpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-2-methylguanidine is C=C/C(F)=C(\C=C)C1CN(c2cccc(-c3csc(N/C(=N/C)NCC)n3)n2)CCO1.
What is the InChIKey of 1-ethyl-3-[4-[6-[2-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]morpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-2-methylguanidine?
The InChIKey is SHCUQIGBMMARIR-NXVVXOECSA-N. The full InChI is InChI=1S/C22H27FN6OS/c1-5-15(16(23)6-2)19-13-29(11-12-30-19)20-10-8-9-17(26-20)18-14-31-22(27-18)28-21(24-4)25-7-3/h5-6,8-10,14,19H,1-2,7,11-13H2,3-4H3,(H2,24,25,27,28)/b16-15-.
What are the key properties of 1-ethyl-3-[4-[6-[2-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]morpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-2-methylguanidine?
1-ethyl-3-[4-[6-[2-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]morpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-2-methylguanidine has a molecular weight of 442.56 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[6-[2-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]morpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-2-methylguanidine is sourced from PubChem (CID 145104548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).