2-methyl-N-[[4-[(1-methyl-2-oxo-[1,3]oxazolo[5,4-b]pyridin-5-yl)amino]cyclohexyl]methyl]propane-2-sulfonamide

C18H28N4O4S — CID 59231557

IUPAC2-methyl-N-[[4-[(1-methyl-2-oxo-[1,3]oxazolo[5,4-b]pyridin-5-yl)amino]cyclohexyl]methyl]propane-2-sulfonamide
SMILESCn1c(=O)oc2nc(NC3CCC(CNS(=O)(=O)C(C)(C)C)CC3)ccc21
InChIInChI=1S/C18H28N4O4S/c1-18(2,3)27(24,25)19-11-12-5-7-13(8-6-12)20-15-10-9-14-16(21-15)26-17(23)22(14)4/h9-10,12-13,19H,5-8,11H2,1-4H3,(H,20,21)
InChIKeyVDDQHAALVPPBGL-UHFFFAOYSA-N
MW396.51 g/mol
LogP2.22
Rot. Bonds5

About 2-methyl-N-[[4-[(1-methyl-2-oxo-[1,3]oxazolo[5,4-b]pyridin-5-yl)amino]cyclohexyl]methyl]propane-2-sulfonamide

2-methyl-N-[[4-[(1-methyl-2-oxo-[1,3]oxazolo[5,4-b]pyridin-5-yl)amino]cyclohexyl]methyl]propane-2-sulfonamide (PubChem CID 59231557) has the molecular formula C18H28N4O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is 2-methyl-N-[[4-[(1-methyl-2-oxo-[1,3]oxazolo[5,4-b]pyridin-5-yl)amino]cyclohexyl]methyl]propane-2-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[[4-[(1-methyl-2-oxo-[1,3]oxazolo[5,4-b]pyridin-5-yl)amino]cyclohexyl]methyl]propane-2-sulfonamide
PubChem CID59231557
Molecular FormulaC18H28N4O4S
Molecular Weight396.51 g/mol
Exact Mass396.18
IUPAC Name2-methyl-N-[[4-[(1-methyl-2-oxo-[1,3]oxazolo[5,4-b]pyridin-5-yl)amino]cyclohexyl]methyl]propane-2-sulfonamide
SMILESCn1c(=O)oc2nc(NC3CCC(CNS(=O)(=O)C(C)(C)C)CC3)ccc21
InChIInChI=1S/C18H28N4O4S/c1-18(2,3)27(24,25)19-11-12-5-7-13(8-6-12)20-15-10-9-14-16(21-15)26-17(23)22(14)4/h9-10,12-13,19H,5-8,11H2,1-4H3,(H,20,21)
InChIKeyVDDQHAALVPPBGL-UHFFFAOYSA-N
XLogP2.22
TPSA106.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[4-[(1-methyl-2-oxo-[1,3]oxazolo[5,4-b]pyridin-5-yl)amino]cyclohexyl]methyl]propane-2-sulfonamide?
The IUPAC name of 2-methyl-N-[[4-[(1-methyl-2-oxo-[1,3]oxazolo[5,4-b]pyridin-5-yl)amino]cyclohexyl]methyl]propane-2-sulfonamide (CID 59231557) is 2-methyl-N-[[4-[(1-methyl-2-oxo-[1,3]oxazolo[5,4-b]pyridin-5-yl)amino]cyclohexyl]methyl]propane-2-sulfonamide.
What is the SMILES notation for 2-methyl-N-[[4-[(1-methyl-2-oxo-[1,3]oxazolo[5,4-b]pyridin-5-yl)amino]cyclohexyl]methyl]propane-2-sulfonamide?
The canonical SMILES for 2-methyl-N-[[4-[(1-methyl-2-oxo-[1,3]oxazolo[5,4-b]pyridin-5-yl)amino]cyclohexyl]methyl]propane-2-sulfonamide is Cn1c(=O)oc2nc(NC3CCC(CNS(=O)(=O)C(C)(C)C)CC3)ccc21.
What is the InChIKey of 2-methyl-N-[[4-[(1-methyl-2-oxo-[1,3]oxazolo[5,4-b]pyridin-5-yl)amino]cyclohexyl]methyl]propane-2-sulfonamide?
The InChIKey is VDDQHAALVPPBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4S/c1-18(2,3)27(24,25)19-11-12-5-7-13(8-6-12)20-15-10-9-14-16(21-15)26-17(23)22(14)4/h9-10,12-13,19H,5-8,11H2,1-4H3,(H,20,21).
What are the key properties of 2-methyl-N-[[4-[(1-methyl-2-oxo-[1,3]oxazolo[5,4-b]pyridin-5-yl)amino]cyclohexyl]methyl]propane-2-sulfonamide?
2-methyl-N-[[4-[(1-methyl-2-oxo-[1,3]oxazolo[5,4-b]pyridin-5-yl)amino]cyclohexyl]methyl]propane-2-sulfonamide has a molecular weight of 396.51 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[4-[(1-methyl-2-oxo-[1,3]oxazolo[5,4-b]pyridin-5-yl)amino]cyclohexyl]methyl]propane-2-sulfonamide is sourced from PubChem (CID 59231557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).