N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

C22H21N5O2S — CID 55908456

IUPACN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
SMILESCC(C)(C)c1nnc(NC(=O)c2cc(C3CC3)nc3onc(-c4ccccc4)c23)s1
InChIInChI=1S/C22H21N5O2S/c1-22(2,3)20-25-26-21(30-20)24-18(28)14-11-15(12-9-10-12)23-19-16(14)17(27-29-19)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,24,26,28)
InChIKeyMZZIAZYCTRFQJV-UHFFFAOYSA-N
MW419.51 g/mol
LogP5.17
Rot. Bonds4

About N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 55908456) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
PubChem CID55908456
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
SMILESCC(C)(C)c1nnc(NC(=O)c2cc(C3CC3)nc3onc(-c4ccccc4)c23)s1
InChIInChI=1S/C22H21N5O2S/c1-22(2,3)20-25-26-21(30-20)24-18(28)14-11-15(12-9-10-12)23-19-16(14)17(27-29-19)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,24,26,28)
InChIKeyMZZIAZYCTRFQJV-UHFFFAOYSA-N
XLogP5.17
TPSA93.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.51
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (CID 55908456) is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is CC(C)(C)c1nnc(NC(=O)c2cc(C3CC3)nc3onc(-c4ccccc4)c23)s1.
What is the InChIKey of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is MZZIAZYCTRFQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-22(2,3)20-25-26-21(30-20)24-18(28)14-11-15(12-9-10-12)23-19-16(14)17(27-29-19)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,24,26,28).
What are the key properties of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 419.51 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 55908456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).