2-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenoxy]-N-propan-2-ylacetamide

C20H20N6O2S — CID 122507380

IUPAC2-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1cccc(-c2nnc(Nc3ccc4[nH]ncc4c3)s2)c1
InChIInChI=1S/C20H20N6O2S/c1-12(2)22-18(27)11-28-16-5-3-4-13(9-16)19-25-26-20(29-19)23-15-6-7-17-14(8-15)10-21-24-17/h3-10,12H,11H2,1-2H3,(H,21,24)(H,22,27)(H,23,26)
InChIKeyNECWYVUVNLDELF-UHFFFAOYSA-N
MW408.49 g/mol
LogP3.73
Rot. Bonds7

About 2-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenoxy]-N-propan-2-ylacetamide

2-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenoxy]-N-propan-2-ylacetamide (PubChem CID 122507380) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is 2-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenoxy]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenoxy]-N-propan-2-ylacetamide
PubChem CID122507380
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name2-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1cccc(-c2nnc(Nc3ccc4[nH]ncc4c3)s2)c1
InChIInChI=1S/C20H20N6O2S/c1-12(2)22-18(27)11-28-16-5-3-4-13(9-16)19-25-26-20(29-19)23-15-6-7-17-14(8-15)10-21-24-17/h3-10,12H,11H2,1-2H3,(H,21,24)(H,22,27)(H,23,26)
InChIKeyNECWYVUVNLDELF-UHFFFAOYSA-N
XLogP3.73
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenoxy]-N-propan-2-ylacetamide 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 2-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenoxy]-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenoxy]-N-propan-2-ylacetamide (CID 122507380) is 2-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenoxy]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenoxy]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenoxy]-N-propan-2-ylacetamide is CC(C)NC(=O)COc1cccc(-c2nnc(Nc3ccc4[nH]ncc4c3)s2)c1.
What is the InChIKey of 2-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenoxy]-N-propan-2-ylacetamide?
The InChIKey is NECWYVUVNLDELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-12(2)22-18(27)11-28-16-5-3-4-13(9-16)19-25-26-20(29-19)23-15-6-7-17-14(8-15)10-21-24-17/h3-10,12H,11H2,1-2H3,(H,21,24)(H,22,27)(H,23,26).
What are the key properties of 2-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenoxy]-N-propan-2-ylacetamide?
2-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenoxy]-N-propan-2-ylacetamide has a molecular weight of 408.49 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 122507380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).