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

C24H18ClFN6OS — CID 122522895

IUPACN-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-2-(4-fluorophenyl)propanamide
SMILESCC(C(=O)Nc1cccc(-c2nnc(Nc3ccc4[nH]ncc4c3Cl)s2)c1)c1ccc(F)cc1
InChIInChI=1S/C24H18ClFN6OS/c1-13(14-5-7-16(26)8-6-14)22(33)28-17-4-2-3-15(11-17)23-31-32-24(34-23)29-20-10-9-19-18(21(20)25)12-27-30-19/h2-13H,1H3,(H,27,30)(H,28,33)(H,29,32)
InChIKeyZMQZOSZPBAUNFK-UHFFFAOYSA-N
MW492.97 g/mol
LogP6.36
Rot. Bonds6

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

N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-2-(4-fluorophenyl)propanamide (PubChem CID 122522895) has the molecular formula C24H18ClFN6OS and a molecular weight of 492.97 g/mol. Its IUPAC name is N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-2-(4-fluorophenyl)propanamide.

Molecular Properties

Compound NameN-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-2-(4-fluorophenyl)propanamide
PubChem CID122522895
Molecular FormulaC24H18ClFN6OS
Molecular Weight492.97 g/mol
Exact Mass492.09
IUPAC NameN-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-2-(4-fluorophenyl)propanamide
SMILESCC(C(=O)Nc1cccc(-c2nnc(Nc3ccc4[nH]ncc4c3Cl)s2)c1)c1ccc(F)cc1
InChIInChI=1S/C24H18ClFN6OS/c1-13(14-5-7-16(26)8-6-14)22(33)28-17-4-2-3-15(11-17)23-31-32-24(34-23)29-20-10-9-19-18(21(20)25)12-27-30-19/h2-13H,1H3,(H,27,30)(H,28,33)(H,29,32)
InChIKeyZMQZOSZPBAUNFK-UHFFFAOYSA-N
XLogP6.36
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.97
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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]phenyl]-2-(4-fluorophenyl)propanamide?
The IUPAC name of N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-2-(4-fluorophenyl)propanamide (CID 122522895) is N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-2-(4-fluorophenyl)propanamide.
What is the SMILES notation for N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-2-(4-fluorophenyl)propanamide?
The canonical SMILES for N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-2-(4-fluorophenyl)propanamide is CC(C(=O)Nc1cccc(-c2nnc(Nc3ccc4[nH]ncc4c3Cl)s2)c1)c1ccc(F)cc1.
What is the InChIKey of N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-2-(4-fluorophenyl)propanamide?
The InChIKey is ZMQZOSZPBAUNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN6OS/c1-13(14-5-7-16(26)8-6-14)22(33)28-17-4-2-3-15(11-17)23-31-32-24(34-23)29-20-10-9-19-18(21(20)25)12-27-30-19/h2-13H,1H3,(H,27,30)(H,28,33)(H,29,32).
What are the key properties of N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-2-(4-fluorophenyl)propanamide?
N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-2-(4-fluorophenyl)propanamide has a molecular weight of 492.97 g/mol, XLogP of 6.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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]phenyl]-2-(4-fluorophenyl)propanamide is sourced from PubChem (CID 122522895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).