5-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide

C19H21N5O2S — CID 59797967

IUPAC5-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide
SMILESCc1ccc(Oc2ccc(Nc3s[nH]c(=O)c3/C(N)=N/C(C)C)cc2)cn1
InChIInChI=1S/C19H21N5O2S/c1-11(2)22-17(20)16-18(25)24-27-19(16)23-13-5-8-14(9-6-13)26-15-7-4-12(3)21-10-15/h4-11,23H,1-3H3,(H2,20,22)(H,24,25)
InChIKeyAHUHVTWJNHTYHR-UHFFFAOYSA-N
MW383.48 g/mol
LogP3.79
Rot. Bonds6

About 5-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide

5-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide (PubChem CID 59797967) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is 5-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide.

Molecular Properties

Compound Name5-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide
PubChem CID59797967
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC Name5-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide
SMILESCc1ccc(Oc2ccc(Nc3s[nH]c(=O)c3/C(N)=N/C(C)C)cc2)cn1
InChIInChI=1S/C19H21N5O2S/c1-11(2)22-17(20)16-18(25)24-27-19(16)23-13-5-8-14(9-6-13)26-15-7-4-12(3)21-10-15/h4-11,23H,1-3H3,(H2,20,22)(H,24,25)
InChIKeyAHUHVTWJNHTYHR-UHFFFAOYSA-N
XLogP3.79
TPSA105.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 5-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide?
The IUPAC name of 5-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide (CID 59797967) is 5-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide.
What is the SMILES notation for 5-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide?
The canonical SMILES for 5-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide is Cc1ccc(Oc2ccc(Nc3s[nH]c(=O)c3/C(N)=N/C(C)C)cc2)cn1.
What is the InChIKey of 5-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide?
The InChIKey is AHUHVTWJNHTYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-11(2)22-17(20)16-18(25)24-27-19(16)23-13-5-8-14(9-6-13)26-15-7-4-12(3)21-10-15/h4-11,23H,1-3H3,(H2,20,22)(H,24,25).
What are the key properties of 5-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide?
5-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide has a molecular weight of 383.48 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide is sourced from PubChem (CID 59797967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).