2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide

C17H20N4O3S — CID 55809513

IUPAC2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide
SMILESCc1cc(CSc2ncccc2C(=O)NC2CCCCNC2=O)no1
InChIInChI=1S/C17H20N4O3S/c1-11-9-12(21-24-11)10-25-17-13(5-4-8-19-17)15(22)20-14-6-2-3-7-18-16(14)23/h4-5,8-9,14H,2-3,6-7,10H2,1H3,(H,18,23)(H,20,22)
InChIKeyLSAAKCHALLBXRA-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.07
Rot. Bonds5

About 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide

2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide (PubChem CID 55809513) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide
PubChem CID55809513
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide
SMILESCc1cc(CSc2ncccc2C(=O)NC2CCCCNC2=O)no1
InChIInChI=1S/C17H20N4O3S/c1-11-9-12(21-24-11)10-25-17-13(5-4-8-19-17)15(22)20-14-6-2-3-7-18-16(14)23/h4-5,8-9,14H,2-3,6-7,10H2,1H3,(H,18,23)(H,20,22)
InChIKeyLSAAKCHALLBXRA-UHFFFAOYSA-N
XLogP2.07
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide?
The IUPAC name of 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide (CID 55809513) is 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide is Cc1cc(CSc2ncccc2C(=O)NC2CCCCNC2=O)no1.
What is the InChIKey of 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide?
The InChIKey is LSAAKCHALLBXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-11-9-12(21-24-11)10-25-17-13(5-4-8-19-17)15(22)20-14-6-2-3-7-18-16(14)23/h4-5,8-9,14H,2-3,6-7,10H2,1H3,(H,18,23)(H,20,22).
What are the key properties of 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide?
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide has a molecular weight of 360.44 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide is sourced from PubChem (CID 55809513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).