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

C17H23N5O2S — CID 67386277

IUPAC2-[(2,6-dimethoxyphenyl)methyl]-1-(4-pyrrolidin-2-yl-1,3-thiazol-2-yl)guanidine
SMILESCOc1cccc(OC)c1C/N=C(\N)Nc1nc(C2CCCN2)cs1
InChIInChI=1S/C17H23N5O2S/c1-23-14-6-3-7-15(24-2)11(14)9-20-16(18)22-17-21-13(10-25-17)12-5-4-8-19-12/h3,6-7,10,12,19H,4-5,8-9H2,1-2H3,(H3,18,20,21,22)
InChIKeyCFGDUOICUIEIOI-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.51
Rot. Bonds6

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

2-[(2,6-dimethoxyphenyl)methyl]-1-(4-pyrrolidin-2-yl-1,3-thiazol-2-yl)guanidine (PubChem CID 67386277) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[(2,6-dimethoxyphenyl)methyl]-1-(4-pyrrolidin-2-yl-1,3-thiazol-2-yl)guanidine.

Molecular Properties

Compound Name2-[(2,6-dimethoxyphenyl)methyl]-1-(4-pyrrolidin-2-yl-1,3-thiazol-2-yl)guanidine
PubChem CID67386277
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC Name2-[(2,6-dimethoxyphenyl)methyl]-1-(4-pyrrolidin-2-yl-1,3-thiazol-2-yl)guanidine
SMILESCOc1cccc(OC)c1C/N=C(\N)Nc1nc(C2CCCN2)cs1
InChIInChI=1S/C17H23N5O2S/c1-23-14-6-3-7-15(24-2)11(14)9-20-16(18)22-17-21-13(10-25-17)12-5-4-8-19-12/h3,6-7,10,12,19H,4-5,8-9H2,1-2H3,(H3,18,20,21,22)
InChIKeyCFGDUOICUIEIOI-UHFFFAOYSA-N
XLogP2.51
TPSA93.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.51
H-Bond Donors ≤ 53
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

2-[(2,6-dimethoxyphenyl)methyl]-1-(4-propan-2-yl-1,3-thiazol-2-yl)guanidine
CID 67387075
2-[(2,6-dimethoxyphenyl)methyl]-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)guanidine;hydrobromide
CID 67386826
1-[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
CID 87380484
1-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
CID 87381012
1-[4-(3-chloro-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
CID 87380543
1-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
CID 87380445
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-[4-(6-fluoroquinolin-4-yl)-1,3-thiazol-2-yl]guanidine
CID 67386854
2-(2-methoxyphenyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole
CID 104928786
N-methyl-4-pyrrolidin-2-yl-1,3-thiazol-2-amine
CID 112704146
N-methyl-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazol-2-amine
CID 72942833

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethoxyphenyl)methyl]-1-(4-pyrrolidin-2-yl-1,3-thiazol-2-yl)guanidine?
The IUPAC name of 2-[(2,6-dimethoxyphenyl)methyl]-1-(4-pyrrolidin-2-yl-1,3-thiazol-2-yl)guanidine (CID 67386277) is 2-[(2,6-dimethoxyphenyl)methyl]-1-(4-pyrrolidin-2-yl-1,3-thiazol-2-yl)guanidine.
What is the SMILES notation for 2-[(2,6-dimethoxyphenyl)methyl]-1-(4-pyrrolidin-2-yl-1,3-thiazol-2-yl)guanidine?
The canonical SMILES for 2-[(2,6-dimethoxyphenyl)methyl]-1-(4-pyrrolidin-2-yl-1,3-thiazol-2-yl)guanidine is COc1cccc(OC)c1C/N=C(\N)Nc1nc(C2CCCN2)cs1.
What is the InChIKey of 2-[(2,6-dimethoxyphenyl)methyl]-1-(4-pyrrolidin-2-yl-1,3-thiazol-2-yl)guanidine?
The InChIKey is CFGDUOICUIEIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-23-14-6-3-7-15(24-2)11(14)9-20-16(18)22-17-21-13(10-25-17)12-5-4-8-19-12/h3,6-7,10,12,19H,4-5,8-9H2,1-2H3,(H3,18,20,21,22).
What are the key properties of 2-[(2,6-dimethoxyphenyl)methyl]-1-(4-pyrrolidin-2-yl-1,3-thiazol-2-yl)guanidine?
2-[(2,6-dimethoxyphenyl)methyl]-1-(4-pyrrolidin-2-yl-1,3-thiazol-2-yl)guanidine has a molecular weight of 361.47 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethoxyphenyl)methyl]-1-(4-pyrrolidin-2-yl-1,3-thiazol-2-yl)guanidine is sourced from PubChem (CID 67386277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).