2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine

C22H27N5OS — CID 111551774

IUPAC2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
SMILESC/N=C(/NCCCc1nc2c(s1)CCCC2)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C22H27N5OS/c1-23-22(24-13-7-12-20-27-18-10-5-6-11-19(18)29-20)25-14-17-15-28-21(26-17)16-8-3-2-4-9-16/h2-4,8-9,15H,5-7,10-14H2,1H3,(H2,23,24,25)
InChIKeyAWNNXBRCPHBYBL-UHFFFAOYSA-N
MW409.56 g/mol
LogP3.97
Rot. Bonds7

About 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine

2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine (PubChem CID 111551774) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
PubChem CID111551774
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC Name2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
SMILESC/N=C(/NCCCc1nc2c(s1)CCCC2)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C22H27N5OS/c1-23-22(24-13-7-12-20-27-18-10-5-6-11-19(18)29-20)25-14-17-15-28-21(26-17)16-8-3-2-4-9-16/h2-4,8-9,15H,5-7,10-14H2,1H3,(H2,23,24,25)
InChIKeyAWNNXBRCPHBYBL-UHFFFAOYSA-N
XLogP3.97
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(2-phenylethyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 111134918
2-methyl-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259911
2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 111360514
2-methyl-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259910
1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111875895
1-butyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552466
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111553621
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553425
1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 110935358
2-methyl-1-(4-methylpentyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552187
1-(3-methoxypropyl)-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552788
1-(3-methoxypropyl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 110976011

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?
The IUPAC name of 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine (CID 111551774) is 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?
The canonical SMILES for 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine is C/N=C(/NCCCc1nc2c(s1)CCCC2)NCc1coc(-c2ccccc2)n1.
What is the InChIKey of 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?
The InChIKey is AWNNXBRCPHBYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-23-22(24-13-7-12-20-27-18-10-5-6-11-19(18)29-20)25-14-17-15-28-21(26-17)16-8-3-2-4-9-16/h2-4,8-9,15H,5-7,10-14H2,1H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine has a molecular weight of 409.56 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine is sourced from PubChem (CID 111551774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).