N-amino-N-[4-[(2-pyrrolidin-3-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanimidamide

C15H19N5OS — CID 143718393

IUPACN-amino-N-[4-[(2-pyrrolidin-3-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanimidamide
SMILES[H]/N=C/N(N)c1ccc(OCc2csc(C3CCNC3)n2)cc1
InChIInChI=1S/C15H19N5OS/c16-10-20(17)13-1-3-14(4-2-13)21-8-12-9-22-15(19-12)11-5-6-18-7-11/h1-4,9-11,16,18H,5-8,17H2/b16-10+
InChIKeyVKPUQUWQYDGGAQ-MHWRWJLKSA-N
MW317.42 g/mol
LogP2.09
Rot. Bonds6

About N-amino-N-[4-[(2-pyrrolidin-3-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanimidamide

N-amino-N-[4-[(2-pyrrolidin-3-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanimidamide (PubChem CID 143718393) has the molecular formula C15H19N5OS and a molecular weight of 317.42 g/mol. Its IUPAC name is N-amino-N-[4-[(2-pyrrolidin-3-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanimidamide.

Molecular Properties

Compound NameN-amino-N-[4-[(2-pyrrolidin-3-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanimidamide
PubChem CID143718393
Molecular FormulaC15H19N5OS
Molecular Weight317.42 g/mol
Exact Mass317.13
IUPAC NameN-amino-N-[4-[(2-pyrrolidin-3-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanimidamide
SMILES[H]/N=C/N(N)c1ccc(OCc2csc(C3CCNC3)n2)cc1
InChIInChI=1S/C15H19N5OS/c16-10-20(17)13-1-3-14(4-2-13)21-8-12-9-22-15(19-12)11-5-6-18-7-11/h1-4,9-11,16,18H,5-8,17H2/b16-10+
InChIKeyVKPUQUWQYDGGAQ-MHWRWJLKSA-N
XLogP2.09
TPSA87.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-amino-N-[4-[(2-pyrrolidin-3-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanimidamide?
The IUPAC name of N-amino-N-[4-[(2-pyrrolidin-3-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanimidamide (CID 143718393) is N-amino-N-[4-[(2-pyrrolidin-3-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanimidamide.
What is the SMILES notation for N-amino-N-[4-[(2-pyrrolidin-3-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanimidamide?
The canonical SMILES for N-amino-N-[4-[(2-pyrrolidin-3-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanimidamide is [H]/N=C/N(N)c1ccc(OCc2csc(C3CCNC3)n2)cc1.
What is the InChIKey of N-amino-N-[4-[(2-pyrrolidin-3-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanimidamide?
The InChIKey is VKPUQUWQYDGGAQ-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H19N5OS/c16-10-20(17)13-1-3-14(4-2-13)21-8-12-9-22-15(19-12)11-5-6-18-7-11/h1-4,9-11,16,18H,5-8,17H2/b16-10+.
What are the key properties of N-amino-N-[4-[(2-pyrrolidin-3-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanimidamide?
N-amino-N-[4-[(2-pyrrolidin-3-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanimidamide has a molecular weight of 317.42 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N-[4-[(2-pyrrolidin-3-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanimidamide is sourced from PubChem (CID 143718393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).