2-benzyl-1,1-dimethyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine

C20H28N4O2S2 — CID 111038621

IUPAC2-benzyl-1,1-dimethyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NCc1ccc(S(=O)(=O)N2CCCCC2)s1
InChIInChI=1S/C20H28N4O2S2/c1-23(2)20(21-15-17-9-5-3-6-10-17)22-16-18-11-12-19(27-18)28(25,26)24-13-7-4-8-14-24/h3,5-6,9-12H,4,7-8,13-16H2,1-2H3,(H,21,22)
InChIKeyVXQDRBFIAUUEAW-UHFFFAOYSA-N
MW420.60 g/mol
LogP3.13
Rot. Bonds6

About 2-benzyl-1,1-dimethyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine

2-benzyl-1,1-dimethyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine (PubChem CID 111038621) has the molecular formula C20H28N4O2S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 2-benzyl-1,1-dimethyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1,1-dimethyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
PubChem CID111038621
Molecular FormulaC20H28N4O2S2
Molecular Weight420.60 g/mol
Exact Mass420.17
IUPAC Name2-benzyl-1,1-dimethyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NCc1ccc(S(=O)(=O)N2CCCCC2)s1
InChIInChI=1S/C20H28N4O2S2/c1-23(2)20(21-15-17-9-5-3-6-10-17)22-16-18-11-12-19(27-18)28(25,26)24-13-7-4-8-14-24/h3,5-6,9-12H,4,7-8,13-16H2,1-2H3,(H,21,22)
InChIKeyVXQDRBFIAUUEAW-UHFFFAOYSA-N
XLogP3.13
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17440789
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111876716
1-ethyl-2-[(3-methylphenyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111900278
1,1-dimethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 100673370
1-butyl-3-ethyl-1-methyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111158401
3-methyl-2-[(2-phenylacetyl)amino]-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]butanamide
CID 17483569
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(4-methylphenyl)acetamide
CID 53112471
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111857284
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-bromobenzamide
CID 53112446
N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]furan-3-carboxamide
CID 17424428
(3S)-1-[5-(acetamidomethyl)thiophen-2-yl]sulfonyl-N,N-dimethylpiperidine-3-carboxamide
CID 52522518
2-methyl-N-[2-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methylcarbamoylamino]ethyl]propanamide
CID 36973453

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,1-dimethyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 2-benzyl-1,1-dimethyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine (CID 111038621) is 2-benzyl-1,1-dimethyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 2-benzyl-1,1-dimethyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 2-benzyl-1,1-dimethyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine is CN(C)/C(=N\Cc1ccccc1)NCc1ccc(S(=O)(=O)N2CCCCC2)s1.
What is the InChIKey of 2-benzyl-1,1-dimethyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine?
The InChIKey is VXQDRBFIAUUEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S2/c1-23(2)20(21-15-17-9-5-3-6-10-17)22-16-18-11-12-19(27-18)28(25,26)24-13-7-4-8-14-24/h3,5-6,9-12H,4,7-8,13-16H2,1-2H3,(H,21,22).
What are the key properties of 2-benzyl-1,1-dimethyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine?
2-benzyl-1,1-dimethyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine has a molecular weight of 420.60 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,1-dimethyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111038621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).