2-bromo-N-propan-2-yl-5-(1,3,4-thiadiazol-2-yl)pyridin-4-amine;methyl cyclobutanecarboxylate

C16H21BrN4O2S — CID 153404962

IUPAC2-bromo-N-propan-2-yl-5-(1,3,4-thiadiazol-2-yl)pyridin-4-amine;methyl cyclobutanecarboxylate
SMILESCC(C)Nc1cc(Br)ncc1-c1nncs1.COC(=O)C1CCC1
InChIInChI=1S/C10H11BrN4S.C6H10O2/c1-6(2)14-8-3-9(11)12-4-7(8)10-15-13-5-16-10;1-8-6(7)5-3-2-4-5/h3-6H,1-2H3,(H,12,14);5H,2-4H2,1H3
InChIKeyKGKVTKADUGQCMX-UHFFFAOYSA-N
MW413.34 g/mol
LogP4.14
Rot. Bonds4

About 2-bromo-N-propan-2-yl-5-(1,3,4-thiadiazol-2-yl)pyridin-4-amine;methyl cyclobutanecarboxylate

2-bromo-N-propan-2-yl-5-(1,3,4-thiadiazol-2-yl)pyridin-4-amine;methyl cyclobutanecarboxylate (PubChem CID 153404962) has the molecular formula C16H21BrN4O2S and a molecular weight of 413.34 g/mol. Its IUPAC name is 2-bromo-N-propan-2-yl-5-(1,3,4-thiadiazol-2-yl)pyridin-4-amine;methyl cyclobutanecarboxylate.

Molecular Properties

Compound Name2-bromo-N-propan-2-yl-5-(1,3,4-thiadiazol-2-yl)pyridin-4-amine;methyl cyclobutanecarboxylate
PubChem CID153404962
Molecular FormulaC16H21BrN4O2S
Molecular Weight413.34 g/mol
Exact Mass412.06
IUPAC Name2-bromo-N-propan-2-yl-5-(1,3,4-thiadiazol-2-yl)pyridin-4-amine;methyl cyclobutanecarboxylate
SMILESCC(C)Nc1cc(Br)ncc1-c1nncs1.COC(=O)C1CCC1
InChIInChI=1S/C10H11BrN4S.C6H10O2/c1-6(2)14-8-3-9(11)12-4-7(8)10-15-13-5-16-10;1-8-6(7)5-3-2-4-5/h3-6H,1-2H3,(H,12,14);5H,2-4H2,1H3
InChIKeyKGKVTKADUGQCMX-UHFFFAOYSA-N
XLogP4.14
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-propan-2-yl-5-(1,3,4-thiadiazol-2-yl)pyridin-4-amine;methyl cyclobutanecarboxylate?
The IUPAC name of 2-bromo-N-propan-2-yl-5-(1,3,4-thiadiazol-2-yl)pyridin-4-amine;methyl cyclobutanecarboxylate (CID 153404962) is 2-bromo-N-propan-2-yl-5-(1,3,4-thiadiazol-2-yl)pyridin-4-amine;methyl cyclobutanecarboxylate.
What is the SMILES notation for 2-bromo-N-propan-2-yl-5-(1,3,4-thiadiazol-2-yl)pyridin-4-amine;methyl cyclobutanecarboxylate?
The canonical SMILES for 2-bromo-N-propan-2-yl-5-(1,3,4-thiadiazol-2-yl)pyridin-4-amine;methyl cyclobutanecarboxylate is CC(C)Nc1cc(Br)ncc1-c1nncs1.COC(=O)C1CCC1.
What is the InChIKey of 2-bromo-N-propan-2-yl-5-(1,3,4-thiadiazol-2-yl)pyridin-4-amine;methyl cyclobutanecarboxylate?
The InChIKey is KGKVTKADUGQCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4S.C6H10O2/c1-6(2)14-8-3-9(11)12-4-7(8)10-15-13-5-16-10;1-8-6(7)5-3-2-4-5/h3-6H,1-2H3,(H,12,14);5H,2-4H2,1H3.
What are the key properties of 2-bromo-N-propan-2-yl-5-(1,3,4-thiadiazol-2-yl)pyridin-4-amine;methyl cyclobutanecarboxylate?
2-bromo-N-propan-2-yl-5-(1,3,4-thiadiazol-2-yl)pyridin-4-amine;methyl cyclobutanecarboxylate has a molecular weight of 413.34 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-propan-2-yl-5-(1,3,4-thiadiazol-2-yl)pyridin-4-amine;methyl cyclobutanecarboxylate is sourced from PubChem (CID 153404962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).