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

C19H31N5O2S — CID 111300397

IUPACN'-methyl-4-(oxolane-2-carbonyl)-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCc1csc(C(C)C)n1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C19H31N5O2S/c1-14(2)17-22-15(13-27-17)6-7-21-19(20-3)24-10-8-23(9-11-24)18(25)16-5-4-12-26-16/h13-14,16H,4-12H2,1-3H3,(H,20,21)
InChIKeyQAFYSKAYPMPNOU-UHFFFAOYSA-N
MW393.56 g/mol
LogP1.71
Rot. Bonds5

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

N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide (PubChem CID 111300397) has the molecular formula C19H31N5O2S and a molecular weight of 393.56 g/mol. Its IUPAC name is N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-(oxolane-2-carbonyl)-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide
PubChem CID111300397
Molecular FormulaC19H31N5O2S
Molecular Weight393.56 g/mol
Exact Mass393.22
IUPAC NameN'-methyl-4-(oxolane-2-carbonyl)-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCc1csc(C(C)C)n1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C19H31N5O2S/c1-14(2)17-22-15(13-27-17)6-7-21-19(20-3)24-10-8-23(9-11-24)18(25)16-5-4-12-26-16/h13-14,16H,4-12H2,1-3H3,(H,20,21)
InChIKeyQAFYSKAYPMPNOU-UHFFFAOYSA-N
XLogP1.71
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 51.71
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-3-phenyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111723011
N'-methyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144271
N'-methyl-4-(oxolane-2-carbonyl)-N-propylpiperazine-1-carboximidamide
CID 111301255
N',3,3-trimethyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111738430
N'-methyl-N-(2-naphthalen-1-ylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301891
N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119131930
N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301024
3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111301028
N'-methyl-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111984306
N'-methyl-4-(oxolane-2-carbonyl)-N-(3-phenylbutyl)piperazine-1-carboximidamide;hydroiodide
CID 111302152
N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300975
2,2-dimethyl-N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
CID 111302233

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide (CID 111300397) is N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide is C/N=C(\NCCc1csc(C(C)C)n1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide?
The InChIKey is QAFYSKAYPMPNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2S/c1-14(2)17-22-15(13-27-17)6-7-21-19(20-3)24-10-8-23(9-11-24)18(25)16-5-4-12-26-16/h13-14,16H,4-12H2,1-3H3,(H,20,21).
What are the key properties of N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide?
N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide has a molecular weight of 393.56 g/mol, XLogP of 1.71, 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-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111300397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).