(4-propan-2-ylthiadiazol-5-yl)-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone

C16H21N5O2S — CID 110118916

IUPAC(4-propan-2-ylthiadiazol-5-yl)-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCC(C)c1nnsc1C(=O)N1CCOCC(Cc2ccncn2)C1
InChIInChI=1S/C16H21N5O2S/c1-11(2)14-15(24-20-19-14)16(22)21-5-6-23-9-12(8-21)7-13-3-4-17-10-18-13/h3-4,10-12H,5-9H2,1-2H3
InChIKeyWAUWMZNIBKMFEH-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.78
Rot. Bonds4

About (4-propan-2-ylthiadiazol-5-yl)-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone

(4-propan-2-ylthiadiazol-5-yl)-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 110118916) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is (4-propan-2-ylthiadiazol-5-yl)-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(4-propan-2-ylthiadiazol-5-yl)-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID110118916
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name(4-propan-2-ylthiadiazol-5-yl)-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCC(C)c1nnsc1C(=O)N1CCOCC(Cc2ccncn2)C1
InChIInChI=1S/C16H21N5O2S/c1-11(2)14-15(24-20-19-14)16(22)21-5-6-23-9-12(8-21)7-13-3-4-17-10-18-13/h3-4,10-12H,5-9H2,1-2H3
InChIKeyWAUWMZNIBKMFEH-UHFFFAOYSA-N
XLogP1.78
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4-propan-2-ylthiadiazol-5-yl)-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylthiadiazol-5-yl)-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (4-propan-2-ylthiadiazol-5-yl)-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 110118916) is (4-propan-2-ylthiadiazol-5-yl)-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (4-propan-2-ylthiadiazol-5-yl)-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (4-propan-2-ylthiadiazol-5-yl)-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone is CC(C)c1nnsc1C(=O)N1CCOCC(Cc2ccncn2)C1.
What is the InChIKey of (4-propan-2-ylthiadiazol-5-yl)-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is WAUWMZNIBKMFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-11(2)14-15(24-20-19-14)16(22)21-5-6-23-9-12(8-21)7-13-3-4-17-10-18-13/h3-4,10-12H,5-9H2,1-2H3.
What are the key properties of (4-propan-2-ylthiadiazol-5-yl)-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
(4-propan-2-ylthiadiazol-5-yl)-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 347.44 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylthiadiazol-5-yl)-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 110118916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).