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

C21H27N5O2S — CID 111302953

IUPACN'-methyl-4-(oxolane-2-carbonyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1nc(-c2ccccc2)cs1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C21H27N5O2S/c1-22-21(23-14-19-24-17(15-29-19)16-6-3-2-4-7-16)26-11-9-25(10-12-26)20(27)18-8-5-13-28-18/h2-4,6-7,15,18H,5,8-14H2,1H3,(H,22,23)
InChIKeyPYQZXUKVMHBXLA-UHFFFAOYSA-N
MW413.55 g/mol
LogP2.21
Rot. Bonds4

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

N'-methyl-4-(oxolane-2-carbonyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide (PubChem CID 111302953) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is N'-methyl-4-(oxolane-2-carbonyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-(oxolane-2-carbonyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide
PubChem CID111302953
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC NameN'-methyl-4-(oxolane-2-carbonyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1nc(-c2ccccc2)cs1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C21H27N5O2S/c1-22-21(23-14-19-24-17(15-29-19)16-6-3-2-4-7-16)26-11-9-25(10-12-26)20(27)18-8-5-13-28-18/h2-4,6-7,15,18H,5,8-14H2,1H3,(H,22,23)
InChIKeyPYQZXUKVMHBXLA-UHFFFAOYSA-N
XLogP2.21
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 52.21
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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Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(oxolane-2-carbonyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-(oxolane-2-carbonyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide (CID 111302953) is N'-methyl-4-(oxolane-2-carbonyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-(oxolane-2-carbonyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-(oxolane-2-carbonyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide is C/N=C(\NCc1nc(-c2ccccc2)cs1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N'-methyl-4-(oxolane-2-carbonyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is PYQZXUKVMHBXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-22-21(23-14-19-24-17(15-29-19)16-6-3-2-4-7-16)26-11-9-25(10-12-26)20(27)18-8-5-13-28-18/h2-4,6-7,15,18H,5,8-14H2,1H3,(H,22,23).
What are the key properties of N'-methyl-4-(oxolane-2-carbonyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide?
N'-methyl-4-(oxolane-2-carbonyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 413.55 g/mol, XLogP of 2.21, 4 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-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111302953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).