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

C16H25N5O2S — CID 111514832

IUPACN'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ncc(C)s1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C16H25N5O2S/c1-12-10-18-14(24-12)11-19-16(17-2)21-7-5-20(6-8-21)15(22)13-4-3-9-23-13/h10,13H,3-9,11H2,1-2H3,(H,17,19)
InChIKeyOBAKDTLSSCLPTJ-UHFFFAOYSA-N
MW351.48 g/mol
LogP0.85
Rot. Bonds3

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

N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111514832) has the molecular formula C16H25N5O2S and a molecular weight of 351.48 g/mol. Its IUPAC name is N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111514832
Molecular FormulaC16H25N5O2S
Molecular Weight351.48 g/mol
Exact Mass351.17
IUPAC NameN'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ncc(C)s1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C16H25N5O2S/c1-12-10-18-14(24-12)11-19-16(17-2)21-7-5-20(6-8-21)15(22)13-4-3-9-23-13/h10,13H,3-9,11H2,1-2H3,(H,17,19)
InChIKeyOBAKDTLSSCLPTJ-UHFFFAOYSA-N
XLogP0.85
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 50.85
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-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119131911
N'-methyl-4-(oxolane-2-carbonyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide
CID 111302953
N-[(4-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300430
N-[(2,4-dimethylphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301124
methyl 1-[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111513457
N-[(4-methoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301611
N-(furan-2-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300836
N'-methyl-4-(oxolane-2-carbonyl)-N-propylpiperazine-1-carboximidamide
CID 111301255
N-methyl-4-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111300266
N-[(2-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302794
N'-methyl-4-(oxolane-2-carbonyl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111300441
N-(imidazo[1,2-a]pyridin-2-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119131807

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 111514832) is N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is C/N=C(\NCc1ncc(C)s1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is OBAKDTLSSCLPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2S/c1-12-10-18-14(24-12)11-19-16(17-2)21-7-5-20(6-8-21)15(22)13-4-3-9-23-13/h10,13H,3-9,11H2,1-2H3,(H,17,19).
What are the key properties of N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 351.48 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111514832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).