N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]acetamide

C20H14ClN7O2S — CID 134398901

IUPACN-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]acetamide
SMILESCC(=O)Nc1cc(-c2ncco2)cc(-c2nnc(Nc3ccc4[nH]ncc4c3Cl)s2)c1
InChIInChI=1S/C20H14ClN7O2S/c1-10(29)24-13-7-11(18-22-4-5-30-18)6-12(8-13)19-27-28-20(31-19)25-16-3-2-15-14(17(16)21)9-23-26-15/h2-9H,1H3,(H,23,26)(H,24,29)(H,25,28)
InChIKeyHVTKFEZRKFDOGX-UHFFFAOYSA-N
MW451.90 g/mol
LogP5.09
Rot. Bonds5

About N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]acetamide

N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]acetamide (PubChem CID 134398901) has the molecular formula C20H14ClN7O2S and a molecular weight of 451.90 g/mol. Its IUPAC name is N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]acetamide
PubChem CID134398901
Molecular FormulaC20H14ClN7O2S
Molecular Weight451.90 g/mol
Exact Mass451.06
IUPAC NameN-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]acetamide
SMILESCC(=O)Nc1cc(-c2ncco2)cc(-c2nnc(Nc3ccc4[nH]ncc4c3Cl)s2)c1
InChIInChI=1S/C20H14ClN7O2S/c1-10(29)24-13-7-11(18-22-4-5-30-18)6-12(8-13)19-27-28-20(31-19)25-16-3-2-15-14(17(16)21)9-23-26-15/h2-9H,1H3,(H,23,26)(H,24,29)(H,25,28)
InChIKeyHVTKFEZRKFDOGX-UHFFFAOYSA-N
XLogP5.09
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.90
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]acetamide?
The IUPAC name of N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]acetamide (CID 134398901) is N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]acetamide.
What is the SMILES notation for N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]acetamide?
The canonical SMILES for N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]acetamide is CC(=O)Nc1cc(-c2ncco2)cc(-c2nnc(Nc3ccc4[nH]ncc4c3Cl)s2)c1.
What is the InChIKey of N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]acetamide?
The InChIKey is HVTKFEZRKFDOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN7O2S/c1-10(29)24-13-7-11(18-22-4-5-30-18)6-12(8-13)19-27-28-20(31-19)25-16-3-2-15-14(17(16)21)9-23-26-15/h2-9H,1H3,(H,23,26)(H,24,29)(H,25,28).
What are the key properties of N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]acetamide?
N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]acetamide has a molecular weight of 451.90 g/mol, XLogP of 5.09, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 134398901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).