N'-methyl-4-(oxolane-2-carbonyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide

C22H35N5O2S — CID 111302135

IUPACN'-methyl-4-(oxolane-2-carbonyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCC1CCCN(Cc2cccs2)C1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C22H35N5O2S/c1-23-22(27-11-9-26(10-12-27)21(28)20-7-3-13-29-20)24-15-18-5-2-8-25(16-18)17-19-6-4-14-30-19/h4,6,14,18,20H,2-3,5,7-13,15-17H2,1H3,(H,23,24)
InChIKeyUMPJUVBIYOPZQL-UHFFFAOYSA-N
MW433.62 g/mol
LogP1.86
Rot. Bonds5

About N'-methyl-4-(oxolane-2-carbonyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide

N'-methyl-4-(oxolane-2-carbonyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide (PubChem CID 111302135) has the molecular formula C22H35N5O2S and a molecular weight of 433.62 g/mol. Its IUPAC name is N'-methyl-4-(oxolane-2-carbonyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-(oxolane-2-carbonyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide
PubChem CID111302135
Molecular FormulaC22H35N5O2S
Molecular Weight433.62 g/mol
Exact Mass433.25
IUPAC NameN'-methyl-4-(oxolane-2-carbonyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCC1CCCN(Cc2cccs2)C1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C22H35N5O2S/c1-23-22(27-11-9-26(10-12-27)21(28)20-7-3-13-29-20)24-15-18-5-2-8-25(16-18)17-19-6-4-14-30-19/h4,6,14,18,20H,2-3,5,7-13,15-17H2,1H3,(H,23,24)
InChIKeyUMPJUVBIYOPZQL-UHFFFAOYSA-N
XLogP1.86
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.62
LogP ≤ 51.86
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

N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144654
3-(methoxymethyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pyrrolidine-1-carboximidamide
CID 111736379
ethyl 1-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993375
ethyl 1-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993374
4-(3-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111290894
N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119131835
N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]cyclopentanecarboxamide
CID 94819121
1-cyclohexyl-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 110957380
N,N-dimethyl-4-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111874683
N-[(1-acetylpiperidin-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119156640
N'-methyl-4-(oxolane-2-carbonyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboximidamide
CID 111300281
1-tert-butyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pyrazole-4-carboxamide
CID 49214504

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(oxolane-2-carbonyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-(oxolane-2-carbonyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide (CID 111302135) is N'-methyl-4-(oxolane-2-carbonyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-(oxolane-2-carbonyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-(oxolane-2-carbonyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide is C/N=C(\NCC1CCCN(Cc2cccs2)C1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N'-methyl-4-(oxolane-2-carbonyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide?
The InChIKey is UMPJUVBIYOPZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2S/c1-23-22(27-11-9-26(10-12-27)21(28)20-7-3-13-29-20)24-15-18-5-2-8-25(16-18)17-19-6-4-14-30-19/h4,6,14,18,20H,2-3,5,7-13,15-17H2,1H3,(H,23,24).
What are the key properties of N'-methyl-4-(oxolane-2-carbonyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide?
N'-methyl-4-(oxolane-2-carbonyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide has a molecular weight of 433.62 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(oxolane-2-carbonyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111302135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).