4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide

C19H32N6OS — CID 111520823

IUPAC4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ncc(C)s1)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C19H32N6OS/c1-16-13-21-17(27-16)14-22-19(20-2)25-11-9-23(10-12-25)15-18(26)24-7-5-3-4-6-8-24/h13H,3-12,14-15H2,1-2H3,(H,20,22)
InChIKeyHBUWMVOOAZMZAZ-UHFFFAOYSA-N
MW392.57 g/mol
LogP1.55
Rot. Bonds4

About 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide

4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide (PubChem CID 111520823) has the molecular formula C19H32N6OS and a molecular weight of 392.57 g/mol. Its IUPAC name is 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide
PubChem CID111520823
Molecular FormulaC19H32N6OS
Molecular Weight392.57 g/mol
Exact Mass392.24
IUPAC Name4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ncc(C)s1)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C19H32N6OS/c1-16-13-21-17(27-16)14-22-19(20-2)25-11-9-23(10-12-25)15-18(26)24-7-5-3-4-6-8-24/h13H,3-12,14-15H2,1-2H3,(H,20,22)
InChIKeyHBUWMVOOAZMZAZ-UHFFFAOYSA-N
XLogP1.55
TPSA64.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 51.55
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-4-(2-methylpropyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111516142
methyl 1-[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111513457
N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111514832
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
2-[[C-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-propan-2-ylacetamide
CID 119134014
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111524419
2-[4-[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111517553
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide
CID 111514878
4-(3-chlorophenyl)-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide
CID 111511825
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111516051
1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111523960
N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 109402822

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide (CID 111520823) is 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide is C/N=C(\NCc1ncc(C)s1)N1CCN(CC(=O)N2CCCCCC2)CC1.
What is the InChIKey of 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is HBUWMVOOAZMZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6OS/c1-16-13-21-17(27-16)14-22-19(20-2)25-11-9-23(10-12-25)15-18(26)24-7-5-3-4-6-8-24/h13H,3-12,14-15H2,1-2H3,(H,20,22).
What are the key properties of 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide?
4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 392.57 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 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'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111520823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).