2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine

C20H29N5O2S2 — CID 111933002

IUPAC2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
SMILESC/N=C(\NCCc1csc(C)n1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H29N5O2S2/c1-16-24-18(15-28-16)10-11-22-20(21-2)23-14-17-6-8-19(9-7-17)29(26,27)25-12-4-3-5-13-25/h6-9,15H,3-5,10-14H2,1-2H3,(H2,21,22,23)
InChIKeyPHFHCNAQDZWYHP-UHFFFAOYSA-N
MW435.62 g/mol
LogP2.53
Rot. Bonds7

About 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine

2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine (PubChem CID 111933002) has the molecular formula C20H29N5O2S2 and a molecular weight of 435.62 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
PubChem CID111933002
Molecular FormulaC20H29N5O2S2
Molecular Weight435.62 g/mol
Exact Mass435.18
IUPAC Name2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
SMILESC/N=C(\NCCc1csc(C)n1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H29N5O2S2/c1-16-24-18(15-28-16)10-11-22-20(21-2)23-14-17-6-8-19(9-7-17)29(26,27)25-12-4-3-5-13-25/h6-9,15H,3-5,10-14H2,1-2H3,(H2,21,22,23)
InChIKeyPHFHCNAQDZWYHP-UHFFFAOYSA-N
XLogP2.53
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 52.53
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-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411412
2-methyl-1-(2-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111136326
2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351379
2-methyl-1-(2-methylsulfanylethyl)-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111345333
1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934632
2-methyl-1-pentyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111128773
2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905029
1-benzyl-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110953045
1,2-dimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 51131559
2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939018
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111181910
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111897585

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine (CID 111933002) is 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine is C/N=C(\NCCc1csc(C)n1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine?
The InChIKey is PHFHCNAQDZWYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S2/c1-16-24-18(15-28-16)10-11-22-20(21-2)23-14-17-6-8-19(9-7-17)29(26,27)25-12-4-3-5-13-25/h6-9,15H,3-5,10-14H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine?
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine has a molecular weight of 435.62 g/mol, XLogP of 2.53, 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-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine is sourced from PubChem (CID 111933002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).