2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine

C19H27N5O2S2 — CID 111522172

IUPAC2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ncc(C)s1)NCc1ccccc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C19H27N5O2S2/c1-15-12-21-18(27-15)14-23-19(20-2)22-13-16-8-4-5-9-17(16)28(25,26)24-10-6-3-7-11-24/h4-5,8-9,12H,3,6-7,10-11,13-14H2,1-2H3,(H2,20,22,23)
InChIKeyIHZOWYURAYVIQK-UHFFFAOYSA-N
MW421.59 g/mol
LogP2.49
Rot. Bonds6

About 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine

2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine (PubChem CID 111522172) has the molecular formula C19H27N5O2S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine
PubChem CID111522172
Molecular FormulaC19H27N5O2S2
Molecular Weight421.59 g/mol
Exact Mass421.16
IUPAC Name2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ncc(C)s1)NCc1ccccc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C19H27N5O2S2/c1-15-12-21-18(27-15)14-23-19(20-2)22-13-16-8-4-5-9-17(16)28(25,26)24-10-6-3-7-11-24/h4-5,8-9,12H,3,6-7,10-11,13-14H2,1-2H3,(H2,20,22,23)
InChIKeyIHZOWYURAYVIQK-UHFFFAOYSA-N
XLogP2.49
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 52.49
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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Related Compounds

2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968025
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111522545
1-benzyl-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110952470
2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-propan-2-ylguanidine
CID 111123793
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111524149
2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111123792
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111593198
2-methyl-1-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524112
2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584922
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111516051
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111515544
2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703142

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine (CID 111522172) is 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine is C/N=C(\NCc1ncc(C)s1)NCc1ccccc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine?
The InChIKey is IHZOWYURAYVIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S2/c1-15-12-21-18(27-15)14-23-19(20-2)22-13-16-8-4-5-9-17(16)28(25,26)24-10-6-3-7-11-24/h4-5,8-9,12H,3,6-7,10-11,13-14H2,1-2H3,(H2,20,22,23).
What are the key properties of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine?
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine has a molecular weight of 421.59 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine is sourced from PubChem (CID 111522172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).