N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-piperidin-1-ylpyrrolidine-1-carboximidamide

C16H27N5S — CID 119143025

IUPACN'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-piperidin-1-ylpyrrolidine-1-carboximidamide
SMILESC/N=C(\NCc1scnc1C)N1CCC(N2CCCCC2)C1
InChIInChI=1S/C16H27N5S/c1-13-15(22-12-19-13)10-18-16(17-2)21-9-6-14(11-21)20-7-4-3-5-8-20/h12,14H,3-11H2,1-2H3,(H,17,18)
InChIKeyBTXSKHFBTHBEQT-UHFFFAOYSA-N
MW321.49 g/mol
LogP2.09
Rot. Bonds3

About N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-piperidin-1-ylpyrrolidine-1-carboximidamide

N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-piperidin-1-ylpyrrolidine-1-carboximidamide (PubChem CID 119143025) has the molecular formula C16H27N5S and a molecular weight of 321.49 g/mol. Its IUPAC name is N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-piperidin-1-ylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-piperidin-1-ylpyrrolidine-1-carboximidamide
PubChem CID119143025
Molecular FormulaC16H27N5S
Molecular Weight321.49 g/mol
Exact Mass321.20
IUPAC NameN'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-piperidin-1-ylpyrrolidine-1-carboximidamide
SMILESC/N=C(\NCc1scnc1C)N1CCC(N2CCCCC2)C1
InChIInChI=1S/C16H27N5S/c1-13-15(22-12-19-13)10-18-16(17-2)21-9-6-14(11-21)20-7-4-3-5-8-20/h12,14H,3-11H2,1-2H3,(H,17,18)
InChIKeyBTXSKHFBTHBEQT-UHFFFAOYSA-N
XLogP2.09
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-piperidin-1-ylpyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-piperidin-1-ylpyrrolidine-1-carboximidamide (CID 119143025) is N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-piperidin-1-ylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-piperidin-1-ylpyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-piperidin-1-ylpyrrolidine-1-carboximidamide is C/N=C(\NCc1scnc1C)N1CCC(N2CCCCC2)C1.
What is the InChIKey of N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-piperidin-1-ylpyrrolidine-1-carboximidamide?
The InChIKey is BTXSKHFBTHBEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5S/c1-13-15(22-12-19-13)10-18-16(17-2)21-9-6-14(11-21)20-7-4-3-5-8-20/h12,14H,3-11H2,1-2H3,(H,17,18).
What are the key properties of N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-piperidin-1-ylpyrrolidine-1-carboximidamide?
N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-piperidin-1-ylpyrrolidine-1-carboximidamide has a molecular weight of 321.49 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-piperidin-1-ylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 119143025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).