4-[4-(6-amino-5-methyl-3-pyridinyl)phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide

C27H27N5O2S — CID 57405538

IUPAC4-[4-(6-amino-5-methyl-3-pyridinyl)phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide
SMILESCc1nc(-c2ccc(NC(=O)C3(c4ccc(-c5cnc(N)c(C)c5)cc4)CCOCC3)nc2)cs1
InChIInChI=1S/C27H27N5O2S/c1-17-13-21(15-30-25(17)28)19-3-6-22(7-4-19)27(9-11-34-12-10-27)26(33)32-24-8-5-20(14-29-24)23-16-35-18(2)31-23/h3-8,13-16H,9-12H2,1-2H3,(H2,28,30)(H,29,32,33)
InChIKeyGELNOCFRNHCESX-UHFFFAOYSA-N
MW485.61 g/mol
LogP5.15
Rot. Bonds5

About 4-[4-(6-amino-5-methyl-3-pyridinyl)phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide

4-[4-(6-amino-5-methyl-3-pyridinyl)phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide (PubChem CID 57405538) has the molecular formula C27H27N5O2S and a molecular weight of 485.61 g/mol. Its IUPAC name is 4-[4-(6-amino-5-methyl-3-pyridinyl)phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-(6-amino-5-methyl-3-pyridinyl)phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide
PubChem CID57405538
Molecular FormulaC27H27N5O2S
Molecular Weight485.61 g/mol
Exact Mass485.19
IUPAC Name4-[4-(6-amino-5-methyl-3-pyridinyl)phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide
SMILESCc1nc(-c2ccc(NC(=O)C3(c4ccc(-c5cnc(N)c(C)c5)cc4)CCOCC3)nc2)cs1
InChIInChI=1S/C27H27N5O2S/c1-17-13-21(15-30-25(17)28)19-3-6-22(7-4-19)27(9-11-34-12-10-27)26(33)32-24-8-5-20(14-29-24)23-16-35-18(2)31-23/h3-8,13-16H,9-12H2,1-2H3,(H2,28,30)(H,29,32,33)
InChIKeyGELNOCFRNHCESX-UHFFFAOYSA-N
XLogP5.15
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-amino-5-methyl-3-pyridinyl)phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide?
The IUPAC name of 4-[4-(6-amino-5-methyl-3-pyridinyl)phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide (CID 57405538) is 4-[4-(6-amino-5-methyl-3-pyridinyl)phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[4-(6-amino-5-methyl-3-pyridinyl)phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide?
The canonical SMILES for 4-[4-(6-amino-5-methyl-3-pyridinyl)phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide is Cc1nc(-c2ccc(NC(=O)C3(c4ccc(-c5cnc(N)c(C)c5)cc4)CCOCC3)nc2)cs1.
What is the InChIKey of 4-[4-(6-amino-5-methyl-3-pyridinyl)phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide?
The InChIKey is GELNOCFRNHCESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2S/c1-17-13-21(15-30-25(17)28)19-3-6-22(7-4-19)27(9-11-34-12-10-27)26(33)32-24-8-5-20(14-29-24)23-16-35-18(2)31-23/h3-8,13-16H,9-12H2,1-2H3,(H2,28,30)(H,29,32,33).
What are the key properties of 4-[4-(6-amino-5-methyl-3-pyridinyl)phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide?
4-[4-(6-amino-5-methyl-3-pyridinyl)phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide has a molecular weight of 485.61 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-amino-5-methyl-3-pyridinyl)phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide is sourced from PubChem (CID 57405538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).