1-[4-[2-[(2-chlorocyclohexa-1,5-dien-1-yl)methoxy]-3-pyridinyl]-1,3-thiazol-2-yl]-3-ethyl-2-methylguanidine

C19H22ClN5OS — CID 145105082

IUPAC1-[4-[2-[(2-chlorocyclohexa-1,5-dien-1-yl)methoxy]-3-pyridinyl]-1,3-thiazol-2-yl]-3-ethyl-2-methylguanidine
SMILESCCN/C(=N\C)Nc1nc(-c2cccnc2OCC2=C(Cl)CCC=C2)cs1
InChIInChI=1S/C19H22ClN5OS/c1-3-22-18(21-2)25-19-24-16(12-27-19)14-8-6-10-23-17(14)26-11-13-7-4-5-9-15(13)20/h4,6-8,10,12H,3,5,9,11H2,1-2H3,(H2,21,22,24,25)
InChIKeyFOBPVQOECWRNRI-UHFFFAOYSA-N
MW403.94 g/mol
LogP4.43
Rot. Bonds6

About 1-[4-[2-[(2-chlorocyclohexa-1,5-dien-1-yl)methoxy]-3-pyridinyl]-1,3-thiazol-2-yl]-3-ethyl-2-methylguanidine

1-[4-[2-[(2-chlorocyclohexa-1,5-dien-1-yl)methoxy]-3-pyridinyl]-1,3-thiazol-2-yl]-3-ethyl-2-methylguanidine (PubChem CID 145105082) has the molecular formula C19H22ClN5OS and a molecular weight of 403.94 g/mol. Its IUPAC name is 1-[4-[2-[(2-chlorocyclohexa-1,5-dien-1-yl)methoxy]-3-pyridinyl]-1,3-thiazol-2-yl]-3-ethyl-2-methylguanidine.

Molecular Properties

Compound Name1-[4-[2-[(2-chlorocyclohexa-1,5-dien-1-yl)methoxy]-3-pyridinyl]-1,3-thiazol-2-yl]-3-ethyl-2-methylguanidine
PubChem CID145105082
Molecular FormulaC19H22ClN5OS
Molecular Weight403.94 g/mol
Exact Mass403.12
IUPAC Name1-[4-[2-[(2-chlorocyclohexa-1,5-dien-1-yl)methoxy]-3-pyridinyl]-1,3-thiazol-2-yl]-3-ethyl-2-methylguanidine
SMILESCCN/C(=N\C)Nc1nc(-c2cccnc2OCC2=C(Cl)CCC=C2)cs1
InChIInChI=1S/C19H22ClN5OS/c1-3-22-18(21-2)25-19-24-16(12-27-19)14-8-6-10-23-17(14)26-11-13-7-4-5-9-15(13)20/h4,6-8,10,12H,3,5,9,11H2,1-2H3,(H2,21,22,24,25)
InChIKeyFOBPVQOECWRNRI-UHFFFAOYSA-N
XLogP4.43
TPSA71.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-ethyl-2-methyl-3-[4-[1-(methylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]guanidine
CID 145104855
4-[2-[(3-chlorophenyl)methoxy]-3-pyridinyl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine
CID 145104641
1-[4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]-1,3-thiazol-2-yl]-3-ethyl-2-methylguanidine
CID 145105142
4-[2-[(2,4-dichlorophenyl)methoxy]-3-pyridinyl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine
CID 145104213
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-ethoxyphenoxy)acetamide
CID 19196538
1-[4-[6-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-3-ethyl-2-methylguanidine
CID 145104394
2-chloro-N-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 19194825
2,2-dichloro-N-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 19194831
2-ethoxy-N-[4-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 2559872
ethyl 5-[6-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
CID 67289068
N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 39016403
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 23860914

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(2-chlorocyclohexa-1,5-dien-1-yl)methoxy]-3-pyridinyl]-1,3-thiazol-2-yl]-3-ethyl-2-methylguanidine?
The IUPAC name of 1-[4-[2-[(2-chlorocyclohexa-1,5-dien-1-yl)methoxy]-3-pyridinyl]-1,3-thiazol-2-yl]-3-ethyl-2-methylguanidine (CID 145105082) is 1-[4-[2-[(2-chlorocyclohexa-1,5-dien-1-yl)methoxy]-3-pyridinyl]-1,3-thiazol-2-yl]-3-ethyl-2-methylguanidine.
What is the SMILES notation for 1-[4-[2-[(2-chlorocyclohexa-1,5-dien-1-yl)methoxy]-3-pyridinyl]-1,3-thiazol-2-yl]-3-ethyl-2-methylguanidine?
The canonical SMILES for 1-[4-[2-[(2-chlorocyclohexa-1,5-dien-1-yl)methoxy]-3-pyridinyl]-1,3-thiazol-2-yl]-3-ethyl-2-methylguanidine is CCN/C(=N\C)Nc1nc(-c2cccnc2OCC2=C(Cl)CCC=C2)cs1.
What is the InChIKey of 1-[4-[2-[(2-chlorocyclohexa-1,5-dien-1-yl)methoxy]-3-pyridinyl]-1,3-thiazol-2-yl]-3-ethyl-2-methylguanidine?
The InChIKey is FOBPVQOECWRNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5OS/c1-3-22-18(21-2)25-19-24-16(12-27-19)14-8-6-10-23-17(14)26-11-13-7-4-5-9-15(13)20/h4,6-8,10,12H,3,5,9,11H2,1-2H3,(H2,21,22,24,25).
What are the key properties of 1-[4-[2-[(2-chlorocyclohexa-1,5-dien-1-yl)methoxy]-3-pyridinyl]-1,3-thiazol-2-yl]-3-ethyl-2-methylguanidine?
1-[4-[2-[(2-chlorocyclohexa-1,5-dien-1-yl)methoxy]-3-pyridinyl]-1,3-thiazol-2-yl]-3-ethyl-2-methylguanidine has a molecular weight of 403.94 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(2-chlorocyclohexa-1,5-dien-1-yl)methoxy]-3-pyridinyl]-1,3-thiazol-2-yl]-3-ethyl-2-methylguanidine is sourced from PubChem (CID 145105082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).