N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide

C21H20N6O2S — CID 138585605

IUPACN-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide
SMILESCc1nnc(-c2ccc3cnc(NC(=O)c4coc(C5CCNCC5)n4)cc3c2)s1
InChIInChI=1S/C21H20N6O2S/c1-12-26-27-21(30-12)14-2-3-15-10-23-18(9-16(15)8-14)25-19(28)17-11-29-20(24-17)13-4-6-22-7-5-13/h2-3,8-11,13,22H,4-7H2,1H3,(H,23,25,28)
InChIKeyFYZGVWRPMYNPKA-UHFFFAOYSA-N
MW420.50 g/mol
LogP3.77
Rot. Bonds4

About N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide

N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide (PubChem CID 138585605) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide
PubChem CID138585605
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC NameN-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide
SMILESCc1nnc(-c2ccc3cnc(NC(=O)c4coc(C5CCNCC5)n4)cc3c2)s1
InChIInChI=1S/C21H20N6O2S/c1-12-26-27-21(30-12)14-2-3-15-10-23-18(9-16(15)8-14)25-19(28)17-11-29-20(24-17)13-4-6-22-7-5-13/h2-3,8-11,13,22H,4-7H2,1H3,(H,23,25,28)
InChIKeyFYZGVWRPMYNPKA-UHFFFAOYSA-N
XLogP3.77
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide (CID 138585605) is N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide is Cc1nnc(-c2ccc3cnc(NC(=O)c4coc(C5CCNCC5)n4)cc3c2)s1.
What is the InChIKey of N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide?
The InChIKey is FYZGVWRPMYNPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-12-26-27-21(30-12)14-2-3-15-10-23-18(9-16(15)8-14)25-19(28)17-11-29-20(24-17)13-4-6-22-7-5-13/h2-3,8-11,13,22H,4-7H2,1H3,(H,23,25,28).
What are the key properties of N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide?
N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide has a molecular weight of 420.50 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 138585605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).