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

C21H17ClN8OS — CID 122522770

IUPACN-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-2-(4-methylpyrazol-1-yl)acetamide
SMILESCc1cnn(CC(=O)Nc2cccc(-c3nnc(Nc4ccc5[nH]ncc5c4Cl)s3)c2)c1
InChIInChI=1S/C21H17ClN8OS/c1-12-8-24-30(10-12)11-18(31)25-14-4-2-3-13(7-14)20-28-29-21(32-20)26-17-6-5-16-15(19(17)22)9-23-27-16/h2-10H,11H2,1H3,(H,23,27)(H,25,31)(H,26,29)
InChIKeyQEWATMCDPWCTKK-UHFFFAOYSA-N
MW464.94 g/mol
LogP4.62
Rot. Bonds6

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

N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-2-(4-methylpyrazol-1-yl)acetamide (PubChem CID 122522770) has the molecular formula C21H17ClN8OS and a molecular weight of 464.94 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-methylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-2-(4-methylpyrazol-1-yl)acetamide
PubChem CID122522770
Molecular FormulaC21H17ClN8OS
Molecular Weight464.94 g/mol
Exact Mass464.09
IUPAC NameN-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-2-(4-methylpyrazol-1-yl)acetamide
SMILESCc1cnn(CC(=O)Nc2cccc(-c3nnc(Nc4ccc5[nH]ncc5c4Cl)s3)c2)c1
InChIInChI=1S/C21H17ClN8OS/c1-12-8-24-30(10-12)11-18(31)25-14-4-2-3-13(7-14)20-28-29-21(32-20)26-17-6-5-16-15(19(17)22)9-23-27-16/h2-10H,11H2,1H3,(H,23,27)(H,25,31)(H,26,29)
InChIKeyQEWATMCDPWCTKK-UHFFFAOYSA-N
XLogP4.62
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.94
LogP ≤ 54.62
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]phenyl]-2-(4-methylpyrazol-1-yl)acetamide?
The IUPAC name of N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-2-(4-methylpyrazol-1-yl)acetamide (CID 122522770) is N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-2-(4-methylpyrazol-1-yl)acetamide.
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-methylpyrazol-1-yl)acetamide?
The canonical SMILES for N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-2-(4-methylpyrazol-1-yl)acetamide is Cc1cnn(CC(=O)Nc2cccc(-c3nnc(Nc4ccc5[nH]ncc5c4Cl)s3)c2)c1.
What is the InChIKey of N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-2-(4-methylpyrazol-1-yl)acetamide?
The InChIKey is QEWATMCDPWCTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN8OS/c1-12-8-24-30(10-12)11-18(31)25-14-4-2-3-13(7-14)20-28-29-21(32-20)26-17-6-5-16-15(19(17)22)9-23-27-16/h2-10H,11H2,1H3,(H,23,27)(H,25,31)(H,26,29).
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-methylpyrazol-1-yl)acetamide?
N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-2-(4-methylpyrazol-1-yl)acetamide has a molecular weight of 464.94 g/mol, XLogP of 4.62, 6 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]phenyl]-2-(4-methylpyrazol-1-yl)acetamide is sourced from PubChem (CID 122522770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).