N-(5-chloro-8-methylisoquinolin-1-yl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide

C24H23ClN6OS — CID 172532211

IUPACN-(5-chloro-8-methylisoquinolin-1-yl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide
SMILESCc1nnc(-c2ccc(C(=O)N(c3nccc4c(Cl)ccc(C)c34)[C@@H]3CCCNC3)nc2)s1
InChIInChI=1S/C24H23ClN6OS/c1-14-5-7-19(25)18-9-11-27-22(21(14)18)31(17-4-3-10-26-13-17)24(32)20-8-6-16(12-28-20)23-30-29-15(2)33-23/h5-9,11-12,17,26H,3-4,10,13H2,1-2H3/t17-/m1/s1
InChIKeyWBFVXGSYIPOUPW-QGZVFWFLSA-N
MW479.01 g/mol
LogP4.82
Rot. Bonds4

About N-(5-chloro-8-methylisoquinolin-1-yl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide

N-(5-chloro-8-methylisoquinolin-1-yl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide (PubChem CID 172532211) has the molecular formula C24H23ClN6OS and a molecular weight of 479.01 g/mol. Its IUPAC name is N-(5-chloro-8-methylisoquinolin-1-yl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-8-methylisoquinolin-1-yl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide
PubChem CID172532211
Molecular FormulaC24H23ClN6OS
Molecular Weight479.01 g/mol
Exact Mass478.13
IUPAC NameN-(5-chloro-8-methylisoquinolin-1-yl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide
SMILESCc1nnc(-c2ccc(C(=O)N(c3nccc4c(Cl)ccc(C)c34)[C@@H]3CCCNC3)nc2)s1
InChIInChI=1S/C24H23ClN6OS/c1-14-5-7-19(25)18-9-11-27-22(21(14)18)31(17-4-3-10-26-13-17)24(32)20-8-6-16(12-28-20)23-30-29-15(2)33-23/h5-9,11-12,17,26H,3-4,10,13H2,1-2H3/t17-/m1/s1
InChIKeyWBFVXGSYIPOUPW-QGZVFWFLSA-N
XLogP4.82
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.01
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-8-methylisoquinolin-1-yl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide?
The IUPAC name of 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) is N-(5-chloro-8-methylisoquinolin-1-yl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-(5-chloro-8-methylisoquinolin-1-yl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide?
The canonical SMILES for N-(5-chloro-8-methylisoquinolin-1-yl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide is Cc1nnc(-c2ccc(C(=O)N(c3nccc4c(Cl)ccc(C)c34)[C@@H]3CCCNC3)nc2)s1.
What is the InChIKey of N-(5-chloro-8-methylisoquinolin-1-yl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide?
The InChIKey is WBFVXGSYIPOUPW-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H23ClN6OS/c1-14-5-7-19(25)18-9-11-27-22(21(14)18)31(17-4-3-10-26-13-17)24(32)20-8-6-16(12-28-20)23-30-29-15(2)33-23/h5-9,11-12,17,26H,3-4,10,13H2,1-2H3/t17-/m1/s1.
What are the key properties of N-(5-chloro-8-methylisoquinolin-1-yl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide?
N-(5-chloro-8-methylisoquinolin-1-yl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide has a molecular weight of 479.01 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-8-methylisoquinolin-1-yl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 172532211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).