N-[4-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-4-methyl-1,2-oxazole-5-carboxamide

C20H14ClN7O2S — CID 160679932

IUPACN-[4-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-4-methyl-1,2-oxazole-5-carboxamide
SMILESCc1cnoc1C(=O)Nc1cc(-c2nnc(Nc3ccc4c(c3Cl)C=NC4)s2)ccn1
InChIInChI=1S/C20H14ClN7O2S/c1-10-7-24-30-17(10)18(29)26-15-6-11(4-5-23-15)19-27-28-20(31-19)25-14-3-2-12-8-22-9-13(12)16(14)21/h2-7,9H,8H2,1H3,(H,25,28)(H,23,26,29)
InChIKeyRNZVIQKAPXWQSL-UHFFFAOYSA-N
MW451.90 g/mol
LogP4.48
Rot. Bonds5

About N-[4-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-4-methyl-1,2-oxazole-5-carboxamide

N-[4-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-4-methyl-1,2-oxazole-5-carboxamide (PubChem CID 160679932) has the molecular formula C20H14ClN7O2S and a molecular weight of 451.90 g/mol. Its IUPAC name is N-[4-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-4-methyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-4-methyl-1,2-oxazole-5-carboxamide
PubChem CID160679932
Molecular FormulaC20H14ClN7O2S
Molecular Weight451.90 g/mol
Exact Mass451.06
IUPAC NameN-[4-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-4-methyl-1,2-oxazole-5-carboxamide
SMILESCc1cnoc1C(=O)Nc1cc(-c2nnc(Nc3ccc4c(c3Cl)C=NC4)s2)ccn1
InChIInChI=1S/C20H14ClN7O2S/c1-10-7-24-30-17(10)18(29)26-15-6-11(4-5-23-15)19-27-28-20(31-19)25-14-3-2-12-8-22-9-13(12)16(14)21/h2-7,9H,8H2,1H3,(H,25,28)(H,23,26,29)
InChIKeyRNZVIQKAPXWQSL-UHFFFAOYSA-N
XLogP4.48
TPSA118.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.90
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-4-methyl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[4-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-4-methyl-1,2-oxazole-5-carboxamide (CID 160679932) is N-[4-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-4-methyl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-4-methyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[4-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-4-methyl-1,2-oxazole-5-carboxamide is Cc1cnoc1C(=O)Nc1cc(-c2nnc(Nc3ccc4c(c3Cl)C=NC4)s2)ccn1.
What is the InChIKey of N-[4-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-4-methyl-1,2-oxazole-5-carboxamide?
The InChIKey is RNZVIQKAPXWQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN7O2S/c1-10-7-24-30-17(10)18(29)26-15-6-11(4-5-23-15)19-27-28-20(31-19)25-14-3-2-12-8-22-9-13(12)16(14)21/h2-7,9H,8H2,1H3,(H,25,28)(H,23,26,29).
What are the key properties of N-[4-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-4-methyl-1,2-oxazole-5-carboxamide?
N-[4-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-4-methyl-1,2-oxazole-5-carboxamide has a molecular weight of 451.90 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-4-methyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 160679932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).