4-[(2-amino-3-butanimidoyl-4-pyridinyl)oxy]-N-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide

C21H23N5O2S — CID 144991996

IUPAC4-[(2-amino-3-butanimidoyl-4-pyridinyl)oxy]-N-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILES[H]/N=C(\CCC)c1c(Oc2ccc(C(=O)N(C)c3ncc(C)s3)cc2)ccnc1N
InChIInChI=1S/C21H23N5O2S/c1-4-5-16(22)18-17(10-11-24-19(18)23)28-15-8-6-14(7-9-15)20(27)26(3)21-25-12-13(2)29-21/h6-12,22H,4-5H2,1-3H3,(H2,23,24)/b22-16+
InChIKeyLKBSOLRAGLSJEM-CJLVFECKSA-N
MW409.52 g/mol
LogP4.67
Rot. Bonds7

About 4-[(2-amino-3-butanimidoyl-4-pyridinyl)oxy]-N-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide

4-[(2-amino-3-butanimidoyl-4-pyridinyl)oxy]-N-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 144991996) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 4-[(2-amino-3-butanimidoyl-4-pyridinyl)oxy]-N-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[(2-amino-3-butanimidoyl-4-pyridinyl)oxy]-N-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide
PubChem CID144991996
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name4-[(2-amino-3-butanimidoyl-4-pyridinyl)oxy]-N-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILES[H]/N=C(\CCC)c1c(Oc2ccc(C(=O)N(C)c3ncc(C)s3)cc2)ccnc1N
InChIInChI=1S/C21H23N5O2S/c1-4-5-16(22)18-17(10-11-24-19(18)23)28-15-8-6-14(7-9-15)20(27)26(3)21-25-12-13(2)29-21/h6-12,22H,4-5H2,1-3H3,(H2,23,24)/b22-16+
InChIKeyLKBSOLRAGLSJEM-CJLVFECKSA-N
XLogP4.67
TPSA105.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3-butanimidoyl-4-pyridinyl)oxy]-N-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-[(2-amino-3-butanimidoyl-4-pyridinyl)oxy]-N-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide (CID 144991996) is 4-[(2-amino-3-butanimidoyl-4-pyridinyl)oxy]-N-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-[(2-amino-3-butanimidoyl-4-pyridinyl)oxy]-N-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-[(2-amino-3-butanimidoyl-4-pyridinyl)oxy]-N-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide is [H]/N=C(\CCC)c1c(Oc2ccc(C(=O)N(C)c3ncc(C)s3)cc2)ccnc1N.
What is the InChIKey of 4-[(2-amino-3-butanimidoyl-4-pyridinyl)oxy]-N-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is LKBSOLRAGLSJEM-CJLVFECKSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-4-5-16(22)18-17(10-11-24-19(18)23)28-15-8-6-14(7-9-15)20(27)26(3)21-25-12-13(2)29-21/h6-12,22H,4-5H2,1-3H3,(H2,23,24)/b22-16+.
What are the key properties of 4-[(2-amino-3-butanimidoyl-4-pyridinyl)oxy]-N-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
4-[(2-amino-3-butanimidoyl-4-pyridinyl)oxy]-N-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 409.52 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-3-butanimidoyl-4-pyridinyl)oxy]-N-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 144991996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).