N-(6-methoxy-8-methylisoquinolin-1-yl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide

C26H27N5O2S — CID 172533220

IUPACN-(6-methoxy-8-methylisoquinolin-1-yl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide
SMILESCOc1cc(C)c2c(N(C(=O)c3ccc(-c4nnc(C)s4)cc3)[C@@H]3CCCNC3)nccc2c1
InChIInChI=1S/C26H27N5O2S/c1-16-13-22(33-3)14-20-10-12-28-24(23(16)20)31(21-5-4-11-27-15-21)26(32)19-8-6-18(7-9-19)25-30-29-17(2)34-25/h6-10,12-14,21,27H,4-5,11,15H2,1-3H3/t21-/m1/s1
InChIKeyBPZSYEXIOJAOBD-OAQYLSRUSA-N
MW473.60 g/mol
LogP4.78
Rot. Bonds5

About N-(6-methoxy-8-methylisoquinolin-1-yl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide

N-(6-methoxy-8-methylisoquinolin-1-yl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide (PubChem CID 172533220) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-(6-methoxy-8-methylisoquinolin-1-yl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide.

Molecular Properties

Compound NameN-(6-methoxy-8-methylisoquinolin-1-yl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide
PubChem CID172533220
Molecular FormulaC26H27N5O2S
Molecular Weight473.60 g/mol
Exact Mass473.19
IUPAC NameN-(6-methoxy-8-methylisoquinolin-1-yl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide
SMILESCOc1cc(C)c2c(N(C(=O)c3ccc(-c4nnc(C)s4)cc3)[C@@H]3CCCNC3)nccc2c1
InChIInChI=1S/C26H27N5O2S/c1-16-13-22(33-3)14-20-10-12-28-24(23(16)20)31(21-5-4-11-27-15-21)26(32)19-8-6-18(7-9-19)25-30-29-17(2)34-25/h6-10,12-14,21,27H,4-5,11,15H2,1-3H3/t21-/m1/s1
InChIKeyBPZSYEXIOJAOBD-OAQYLSRUSA-N
XLogP4.78
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6,8-dimethylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[5-(trideuteriomethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 172532950
N-(6-ethoxy-8-methylisoquinolin-1-yl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide
CID 172532838
N-(6,8-dimethylisoquinolin-1-yl)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]pyridine-3-carboxamide
CID 172532882
N-(6,8-dimethylisoquinolin-1-yl)-6-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-N-[(3R)-piperidin-3-yl]pyridine-3-carboxamide
CID 172531876
N-(6-chloro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide
CID 172531923
N-(6,8-dimethylisoquinolin-1-yl)-5-(5-ethyl-1,3,4-thiadiazol-2-yl)-N-piperidin-3-ylpyridine-2-carboxamide
CID 172533734
N-(6-fluoro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172531967
N-(5-chloro-8-methylisoquinolin-1-yl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide
CID 172532211
N-(6-fluoro-8-methylisoquinolin-1-yl)-5-[2-(2-methoxyethyl)-5-methylpyrazol-3-yl]-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide
CID 172532287
N-(6-fluoro-8-methylisoquinolin-1-yl)-5-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide
CID 172531932
N-(6-fluoro-8-methylisoquinolin-1-yl)-5-(1-methyltriazol-4-yl)-N-piperidin-3-ylpyridine-2-carboxamide
CID 172533367
N-(6,8-dimethylisoquinolin-1-yl)-2-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533107

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-8-methylisoquinolin-1-yl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The IUPAC name of N-(6-methoxy-8-methylisoquinolin-1-yl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide (CID 172533220) is N-(6-methoxy-8-methylisoquinolin-1-yl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide.
What is the SMILES notation for N-(6-methoxy-8-methylisoquinolin-1-yl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The canonical SMILES for N-(6-methoxy-8-methylisoquinolin-1-yl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide is COc1cc(C)c2c(N(C(=O)c3ccc(-c4nnc(C)s4)cc3)[C@@H]3CCCNC3)nccc2c1.
What is the InChIKey of N-(6-methoxy-8-methylisoquinolin-1-yl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The InChIKey is BPZSYEXIOJAOBD-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-16-13-22(33-3)14-20-10-12-28-24(23(16)20)31(21-5-4-11-27-15-21)26(32)19-8-6-18(7-9-19)25-30-29-17(2)34-25/h6-10,12-14,21,27H,4-5,11,15H2,1-3H3/t21-/m1/s1.
What are the key properties of N-(6-methoxy-8-methylisoquinolin-1-yl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide?
N-(6-methoxy-8-methylisoquinolin-1-yl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide has a molecular weight of 473.60 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-8-methylisoquinolin-1-yl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide is sourced from PubChem (CID 172533220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).