3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

C17H21ClN4O2S — CID 109422940

IUPAC3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1cc(Cl)c2c(c1)OCCO2)N(C)Cc1csc(C)n1
InChIInChI=1S/C17H21ClN4O2S/c1-11-21-13(10-25-11)9-22(3)17(19-2)20-8-12-6-14(18)16-15(7-12)23-4-5-24-16/h6-7,10H,4-5,8-9H2,1-3H3,(H,19,20)
InChIKeyWJZJSGQKNAPZPU-UHFFFAOYSA-N
MW380.90 g/mol
LogP3.08
Rot. Bonds4

About 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 109422940) has the molecular formula C17H21ClN4O2S and a molecular weight of 380.90 g/mol. Its IUPAC name is 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID109422940
Molecular FormulaC17H21ClN4O2S
Molecular Weight380.90 g/mol
Exact Mass380.11
IUPAC Name3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1cc(Cl)c2c(c1)OCCO2)N(C)Cc1csc(C)n1
InChIInChI=1S/C17H21ClN4O2S/c1-11-21-13(10-25-11)9-22(3)17(19-2)20-8-12-6-14(18)16-15(7-12)23-4-5-24-16/h6-7,10H,4-5,8-9H2,1-3H3,(H,19,20)
InChIKeyWJZJSGQKNAPZPU-UHFFFAOYSA-N
XLogP3.08
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 53.08
H-Bond Donors ≤ 51
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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Related Compounds

(4-Allyloxy-3-chloro-5-methoxy-benzyl)-thiazol-2-yl-amine
CID 2214994
3-chloro-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-4-ethoxy-5-methoxybenzamide
CID 17537184
1-(2,3-Dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 45803840
1-(2,3-Dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 45803849
1-(2,3-Dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 45830929
1-(2,3-Dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 51084011
N-[[3-chloro-5-methoxy-4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methoxy]phenyl]methyl]-2H-tetrazol-5-amine
CID 122194058
3-[[4-(Difluoromethoxy)-3-ethoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422366
3-[[3-Methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422989
3-[[3-Methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422990
2-[[4-(Difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423276
3-[[3-(Difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424640

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (CID 109422940) is 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is C/N=C(/NCc1cc(Cl)c2c(c1)OCCO2)N(C)Cc1csc(C)n1.
What is the InChIKey of 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is WJZJSGQKNAPZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2S/c1-11-21-13(10-25-11)9-22(3)17(19-2)20-8-12-6-14(18)16-15(7-12)23-4-5-24-16/h6-7,10H,4-5,8-9H2,1-3H3,(H,19,20).
What are the key properties of 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 380.90 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 109422940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).