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

C21H15ClN8O2S — CID 122522623

IUPACN-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-2-methoxypyrimidine-5-carboxamide
SMILESCOc1ncc(C(=O)Nc2cccc(-c3nnc(Nc4ccc5[nH]ncc5c4Cl)s3)c2)cn1
InChIInChI=1S/C21H15ClN8O2S/c1-32-20-23-8-12(9-24-20)18(31)26-13-4-2-3-11(7-13)19-29-30-21(33-19)27-16-6-5-15-14(17(16)22)10-25-28-15/h2-10H,1H3,(H,25,28)(H,26,31)(H,27,30)
InChIKeyPYNXRCYIBBTCGS-UHFFFAOYSA-N
MW478.93 g/mol
LogP4.53
Rot. Bonds6

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

N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-2-methoxypyrimidine-5-carboxamide (PubChem CID 122522623) has the molecular formula C21H15ClN8O2S and a molecular weight of 478.93 g/mol. Its IUPAC name is N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-2-methoxypyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-2-methoxypyrimidine-5-carboxamide
PubChem CID122522623
Molecular FormulaC21H15ClN8O2S
Molecular Weight478.93 g/mol
Exact Mass478.07
IUPAC NameN-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-2-methoxypyrimidine-5-carboxamide
SMILESCOc1ncc(C(=O)Nc2cccc(-c3nnc(Nc4ccc5[nH]ncc5c4Cl)s3)c2)cn1
InChIInChI=1S/C21H15ClN8O2S/c1-32-20-23-8-12(9-24-20)18(31)26-13-4-2-3-11(7-13)19-29-30-21(33-19)27-16-6-5-15-14(17(16)22)10-25-28-15/h2-10H,1H3,(H,25,28)(H,26,31)(H,27,30)
InChIKeyPYNXRCYIBBTCGS-UHFFFAOYSA-N
XLogP4.53
TPSA130.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.93
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-methoxy-N-[3-[5-[(4-methyl-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]benzamide
CID 145146561
N-(4-chloro-1H-indazol-5-yl)-5-[3-(methylamino)phenyl]-1,3,4-thiadiazol-2-amine
CID 145146620
N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-2-(5-methyl-2-pyridinyl)acetamide
CID 122522657
N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-2-pyridin-2-ylpropanamide
CID 122522827
N-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-3-pyridinyl]-2-methoxypyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 162318020
N-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-4-fluorobenzamide
CID 122522628
N-[3-[5-[(4-ethenyl-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide
CID 122522762
N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)phenyl]acetamide
CID 122522580
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
5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-3-(methoxymethyl)-1-propan-2-ylpyridin-2-one;2,2,2-trifluoroacetic acid
CID 160726756
N-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxo-3-pyridinyl]acetamide
CID 122507541
methyl 3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]benzoate
CID 134284996

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-methoxypyrimidine-5-carboxamide?
The IUPAC name of N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-2-methoxypyrimidine-5-carboxamide (CID 122522623) is N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-2-methoxypyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-2-methoxypyrimidine-5-carboxamide?
The canonical SMILES for N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-2-methoxypyrimidine-5-carboxamide is COc1ncc(C(=O)Nc2cccc(-c3nnc(Nc4ccc5[nH]ncc5c4Cl)s3)c2)cn1.
What is the InChIKey of N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-2-methoxypyrimidine-5-carboxamide?
The InChIKey is PYNXRCYIBBTCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN8O2S/c1-32-20-23-8-12(9-24-20)18(31)26-13-4-2-3-11(7-13)19-29-30-21(33-19)27-16-6-5-15-14(17(16)22)10-25-28-15/h2-10H,1H3,(H,25,28)(H,26,31)(H,27,30).
What are the key properties of N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-2-methoxypyrimidine-5-carboxamide?
N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-2-methoxypyrimidine-5-carboxamide has a molecular weight of 478.93 g/mol, XLogP of 4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 9 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-methoxypyrimidine-5-carboxamide is sourced from PubChem (CID 122522623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).