N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide

C18H31N5O2S2 — CID 111367413

IUPACN'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
SMILESC/N=C(/NCC1CCN(S(C)(=O)=O)CC1)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C18H31N5O2S2/c1-19-18(20-14-16-5-7-23(8-6-16)27(2,24)25)22-11-9-21(10-12-22)15-17-4-3-13-26-17/h3-4,13,16H,5-12,14-15H2,1-2H3,(H,19,20)
InChIKeyXUCPYQFCDVMQCE-UHFFFAOYSA-N
MW413.61 g/mol
LogP1.11
Rot. Bonds5

About N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide

N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide (PubChem CID 111367413) has the molecular formula C18H31N5O2S2 and a molecular weight of 413.61 g/mol. Its IUPAC name is N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
PubChem CID111367413
Molecular FormulaC18H31N5O2S2
Molecular Weight413.61 g/mol
Exact Mass413.19
IUPAC NameN'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
SMILESC/N=C(/NCC1CCN(S(C)(=O)=O)CC1)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C18H31N5O2S2/c1-19-18(20-14-16-5-7-23(8-6-16)27(2,24)25)22-11-9-21(10-12-22)15-17-4-3-13-26-17/h3-4,13,16H,5-12,14-15H2,1-2H3,(H,19,20)
InChIKeyXUCPYQFCDVMQCE-UHFFFAOYSA-N
XLogP1.11
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 51.11
H-Bond Donors ≤ 51
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

ethyl 4-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163658
N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-thiophen-2-ylpropanamide
CID 110736265
N'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperidine-1-carboximidamide
CID 109446895
1-methylsulfonyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 49056443
3-(4-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide
CID 111732113
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 109432818
3-(methoxymethyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pyrrolidine-1-carboximidamide
CID 111736379
2-methyl-1-propan-2-yl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111125522
2-[[N-methyl-C-[4-(thiophen-2-ylmethyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylacetamide
CID 119133196
N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
CID 119132394
N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119132393
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111330997

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide (CID 111367413) is N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide is C/N=C(/NCC1CCN(S(C)(=O)=O)CC1)N1CCN(Cc2cccs2)CC1.
What is the InChIKey of N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide?
The InChIKey is XUCPYQFCDVMQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2S2/c1-19-18(20-14-16-5-7-23(8-6-16)27(2,24)25)22-11-9-21(10-12-22)15-17-4-3-13-26-17/h3-4,13,16H,5-12,14-15H2,1-2H3,(H,19,20).
What are the key properties of N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide?
N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide has a molecular weight of 413.61 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111367413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).