1-[4-(3-chloro-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine

C18H18ClN5O2S — CID 87380543

IUPAC1-[4-(3-chloro-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
SMILESCOc1cccc(OC)c1C/N=C(\N)Nc1nc(-c2ncccc2Cl)cs1
InChIInChI=1S/C18H18ClN5O2S/c1-25-14-6-3-7-15(26-2)11(14)9-22-17(20)24-18-23-13(10-27-18)16-12(19)5-4-8-21-16/h3-8,10H,9H2,1-2H3,(H3,20,22,23,24)
InChIKeyNFXPEJRQLUMQHP-UHFFFAOYSA-N
MW403.90 g/mol
LogP3.80
Rot. Bonds6

About 1-[4-(3-chloro-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine

1-[4-(3-chloro-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine (PubChem CID 87380543) has the molecular formula C18H18ClN5O2S and a molecular weight of 403.90 g/mol. Its IUPAC name is 1-[4-(3-chloro-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[4-(3-chloro-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
PubChem CID87380543
Molecular FormulaC18H18ClN5O2S
Molecular Weight403.90 g/mol
Exact Mass403.09
IUPAC Name1-[4-(3-chloro-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
SMILESCOc1cccc(OC)c1C/N=C(\N)Nc1nc(-c2ncccc2Cl)cs1
InChIInChI=1S/C18H18ClN5O2S/c1-25-14-6-3-7-15(26-2)11(14)9-22-17(20)24-18-23-13(10-27-18)16-12(19)5-4-8-21-16/h3-8,10H,9H2,1-2H3,(H3,20,22,23,24)
InChIKeyNFXPEJRQLUMQHP-UHFFFAOYSA-N
XLogP3.80
TPSA94.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.90
LogP ≤ 53.80
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'}

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Related Compounds

1-[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
CID 87380484
2-[(2,6-dimethoxyphenyl)methyl]-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)guanidine;hydrobromide
CID 67386826
2-[(2,6-dimethoxyphenyl)methyl]-1-(4-propan-2-yl-1,3-thiazol-2-yl)guanidine
CID 67387075
1-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
CID 87381012
2-[(2,6-dimethoxyphenyl)methyl]-1-[4-(6-fluoroquinolin-4-yl)-1,3-thiazol-2-yl]guanidine
CID 67386854
1-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
CID 87380445
2-[(2-chloro-6-methoxyphenyl)methyl]-1-(3-methyl-2-pyridinyl)guanidine
CID 67532074
2-[(2,6-dimethoxyphenyl)methyl]-1-(4-pyrrolidin-2-yl-1,3-thiazol-2-yl)guanidine
CID 67386277
but-2-enedioic acid;1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 161026178
acetic acid;2-[(2,6-dimethoxyphenyl)methyl]-1-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]guanidine
CID 87380709
N-benzyl-2-[[N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide
CID 87380596
2-[(2,6-dimethoxyphenyl)methyl]-1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)guanidine;hydrobromide
CID 67386436

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[4-(3-chloro-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine (CID 87380543) is 1-[4-(3-chloro-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[4-(3-chloro-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[4-(3-chloro-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine is COc1cccc(OC)c1C/N=C(\N)Nc1nc(-c2ncccc2Cl)cs1.
What is the InChIKey of 1-[4-(3-chloro-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine?
The InChIKey is NFXPEJRQLUMQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2S/c1-25-14-6-3-7-15(26-2)11(14)9-22-17(20)24-18-23-13(10-27-18)16-12(19)5-4-8-21-16/h3-8,10H,9H2,1-2H3,(H3,20,22,23,24).
What are the key properties of 1-[4-(3-chloro-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine?
1-[4-(3-chloro-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine has a molecular weight of 403.90 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 87380543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).