4-[2-(azepan-1-yl)-2-oxoethyl]-N-[(3-hydroxythiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide

C19H35N5O2S — CID 119161652

IUPAC4-[2-(azepan-1-yl)-2-oxoethyl]-N-[(3-hydroxythiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCC1(O)CCSC1)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C19H35N5O2S/c1-20-18(21-15-19(26)6-13-27-16-19)24-11-9-22(10-12-24)14-17(25)23-7-4-2-3-5-8-23/h26H,2-16H2,1H3,(H,20,21)
InChIKeyIUDCCAVGDVGEHY-UHFFFAOYSA-N
MW397.59 g/mol
LogP0.45
Rot. Bonds4

About 4-[2-(azepan-1-yl)-2-oxoethyl]-N-[(3-hydroxythiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide

4-[2-(azepan-1-yl)-2-oxoethyl]-N-[(3-hydroxythiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide (PubChem CID 119161652) has the molecular formula C19H35N5O2S and a molecular weight of 397.59 g/mol. Its IUPAC name is 4-[2-(azepan-1-yl)-2-oxoethyl]-N-[(3-hydroxythiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[2-(azepan-1-yl)-2-oxoethyl]-N-[(3-hydroxythiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide
PubChem CID119161652
Molecular FormulaC19H35N5O2S
Molecular Weight397.59 g/mol
Exact Mass397.25
IUPAC Name4-[2-(azepan-1-yl)-2-oxoethyl]-N-[(3-hydroxythiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCC1(O)CCSC1)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C19H35N5O2S/c1-20-18(21-15-19(26)6-13-27-16-19)24-11-9-22(10-12-24)14-17(25)23-7-4-2-3-5-8-23/h26H,2-16H2,1H3,(H,20,21)
InChIKeyIUDCCAVGDVGEHY-UHFFFAOYSA-N
XLogP0.45
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 50.45
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

N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide
CID 119161656
N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide
CID 119161417
4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide
CID 111520845
1-(azepan-1-yl)-3-[(3-hydroxythiolan-3-yl)methylamino]butan-1-one
CID 84589084
2-[[C-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-propan-2-ylacetamide
CID 119134014
1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 119149766
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide
CID 111419855
4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide
CID 111520823
N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111517656
4-acetyl-N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 119156780
2-[3-[[[N-methyl-C-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111985214
N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119162575

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-N-[(3-hydroxythiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-N-[(3-hydroxythiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide (CID 119161652) is 4-[2-(azepan-1-yl)-2-oxoethyl]-N-[(3-hydroxythiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-[2-(azepan-1-yl)-2-oxoethyl]-N-[(3-hydroxythiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for 4-[2-(azepan-1-yl)-2-oxoethyl]-N-[(3-hydroxythiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide is C/N=C(\NCC1(O)CCSC1)N1CCN(CC(=O)N2CCCCCC2)CC1.
What is the InChIKey of 4-[2-(azepan-1-yl)-2-oxoethyl]-N-[(3-hydroxythiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide?
The InChIKey is IUDCCAVGDVGEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O2S/c1-20-18(21-15-19(26)6-13-27-16-19)24-11-9-22(10-12-24)14-17(25)23-7-4-2-3-5-8-23/h26H,2-16H2,1H3,(H,20,21).
What are the key properties of 4-[2-(azepan-1-yl)-2-oxoethyl]-N-[(3-hydroxythiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide?
4-[2-(azepan-1-yl)-2-oxoethyl]-N-[(3-hydroxythiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide has a molecular weight of 397.59 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepan-1-yl)-2-oxoethyl]-N-[(3-hydroxythiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 119161652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).