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

C19H22N6OS — CID 138559191

IUPAC4-(methylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide
SMILESCNC1CCN(C(=O)Nc2cc3cc(-c4nnc(C)s4)ccc3cn2)CC1
InChIInChI=1S/C19H22N6OS/c1-12-23-24-18(27-12)13-3-4-14-11-21-17(10-15(14)9-13)22-19(26)25-7-5-16(20-2)6-8-25/h3-4,9-11,16,20H,5-8H2,1-2H3,(H,21,22,26)
InChIKeyBZDWGHCKOBPYAZ-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.28
Rot. Bonds3

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

4-(methylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide (PubChem CID 138559191) has the molecular formula C19H22N6OS and a molecular weight of 382.49 g/mol. Its IUPAC name is 4-(methylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(methylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide
PubChem CID138559191
Molecular FormulaC19H22N6OS
Molecular Weight382.49 g/mol
Exact Mass382.16
IUPAC Name4-(methylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide
SMILESCNC1CCN(C(=O)Nc2cc3cc(-c4nnc(C)s4)ccc3cn2)CC1
InChIInChI=1S/C19H22N6OS/c1-12-23-24-18(27-12)13-3-4-14-11-21-17(10-15(14)9-13)22-19(26)25-7-5-16(20-2)6-8-25/h3-4,9-11,16,20H,5-8H2,1-2H3,(H,21,22,26)
InChIKeyBZDWGHCKOBPYAZ-UHFFFAOYSA-N
XLogP3.28
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide?
The IUPAC name of 4-(methylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide (CID 138559191) is 4-(methylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(methylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-(methylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide is CNC1CCN(C(=O)Nc2cc3cc(-c4nnc(C)s4)ccc3cn2)CC1.
What is the InChIKey of 4-(methylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide?
The InChIKey is BZDWGHCKOBPYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6OS/c1-12-23-24-18(27-12)13-3-4-14-11-21-17(10-15(14)9-13)22-19(26)25-7-5-16(20-2)6-8-25/h3-4,9-11,16,20H,5-8H2,1-2H3,(H,21,22,26).
What are the key properties of 4-(methylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide?
4-(methylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide has a molecular weight of 382.49 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 138559191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).