N',3,3-trimethyl-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide

C18H30N4O2S2 — CID 111738700

IUPACN',3,3-trimethyl-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)N2CCCCC2)s1)N1CCC(C)(C)C1
InChIInChI=1S/C18H30N4O2S2/c1-18(2)9-12-21(14-18)17(19-3)20-13-15-7-8-16(25-15)26(23,24)22-10-5-4-6-11-22/h7-8H,4-6,9-14H2,1-3H3,(H,19,20)
InChIKeyGLCJHDSLQAVECA-UHFFFAOYSA-N
MW398.60 g/mol
LogP2.73
Rot. Bonds4

About N',3,3-trimethyl-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide

N',3,3-trimethyl-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide (PubChem CID 111738700) has the molecular formula C18H30N4O2S2 and a molecular weight of 398.60 g/mol. Its IUPAC name is N',3,3-trimethyl-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN',3,3-trimethyl-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide
PubChem CID111738700
Molecular FormulaC18H30N4O2S2
Molecular Weight398.60 g/mol
Exact Mass398.18
IUPAC NameN',3,3-trimethyl-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)N2CCCCC2)s1)N1CCC(C)(C)C1
InChIInChI=1S/C18H30N4O2S2/c1-18(2)9-12-21(14-18)17(19-3)20-13-15-7-8-16(25-15)26(23,24)22-10-5-4-6-11-22/h7-8H,4-6,9-14H2,1-3H3,(H,19,20)
InChIKeyGLCJHDSLQAVECA-UHFFFAOYSA-N
XLogP2.73
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.60
LogP ≤ 52.73
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',3-dimethyl-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide
CID 111145532
N',3,3-trimethyl-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111738282
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 109468961
1-butan-2-yl-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 110944016
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111857284
1-(cyclopropylmethyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111867815
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111606295
2-methyl-N-[2-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methylcarbamoylamino]ethyl]propanamide
CID 36973453
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(4-methylphenyl)acetamide
CID 53112471
N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17440789
N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]furan-3-carboxamide
CID 17424428
N',3,3-trimethyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111738399

Frequently Asked Questions

What is the IUPAC name of N',3,3-trimethyl-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N',3,3-trimethyl-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide (CID 111738700) is N',3,3-trimethyl-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N',3,3-trimethyl-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N',3,3-trimethyl-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide is C/N=C(/NCc1ccc(S(=O)(=O)N2CCCCC2)s1)N1CCC(C)(C)C1.
What is the InChIKey of N',3,3-trimethyl-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide?
The InChIKey is GLCJHDSLQAVECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2S2/c1-18(2)9-12-21(14-18)17(19-3)20-13-15-7-8-16(25-15)26(23,24)22-10-5-4-6-11-22/h7-8H,4-6,9-14H2,1-3H3,(H,19,20).
What are the key properties of N',3,3-trimethyl-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide?
N',3,3-trimethyl-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide has a molecular weight of 398.60 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',3,3-trimethyl-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111738700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).