[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C21H20ClN7OS — CID 139481865

IUPAC[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cccc(-c3nsc(Nc4ccc5[nH]ncc5c4Cl)n3)c2)CC1
InChIInChI=1S/C21H20ClN7OS/c1-28-7-9-29(10-8-28)20(30)14-4-2-3-13(11-14)19-25-21(31-27-19)24-17-6-5-16-15(18(17)22)12-23-26-16/h2-6,11-12H,7-10H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyBKZISZPFLFPMKG-UHFFFAOYSA-N
MW453.96 g/mol
LogP3.87
Rot. Bonds4

About [3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 139481865) has the molecular formula C21H20ClN7OS and a molecular weight of 453.96 g/mol. Its IUPAC name is [3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID139481865
Molecular FormulaC21H20ClN7OS
Molecular Weight453.96 g/mol
Exact Mass453.11
IUPAC Name[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cccc(-c3nsc(Nc4ccc5[nH]ncc5c4Cl)n3)c2)CC1
InChIInChI=1S/C21H20ClN7OS/c1-28-7-9-29(10-8-28)20(30)14-4-2-3-13(11-14)19-25-21(31-27-19)24-17-6-5-16-15(18(17)22)12-23-26-16/h2-6,11-12H,7-10H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyBKZISZPFLFPMKG-UHFFFAOYSA-N
XLogP3.87
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.96
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 139481865) is [3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cccc(-c3nsc(Nc4ccc5[nH]ncc5c4Cl)n3)c2)CC1.
What is the InChIKey of [3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is BKZISZPFLFPMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7OS/c1-28-7-9-29(10-8-28)20(30)14-4-2-3-13(11-14)19-25-21(31-27-19)24-17-6-5-16-15(18(17)22)12-23-26-16/h2-6,11-12H,7-10H2,1H3,(H,23,26)(H,24,25,27).
What are the key properties of [3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 453.96 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 139481865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).