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

C20H24N6OS — CID 138559087

IUPACN-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-4-propan-2-ylpiperazine-1-carboxamide
SMILESCc1nnc(-c2ccc3cnc(NC(=O)N4CCN(C(C)C)CC4)cc3c2)s1
InChIInChI=1S/C20H24N6OS/c1-13(2)25-6-8-26(9-7-25)20(27)22-18-11-17-10-15(4-5-16(17)12-21-18)19-24-23-14(3)28-19/h4-5,10-13H,6-9H2,1-3H3,(H,21,22,27)
InChIKeyNDRVRAGAZTVISU-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.62
Rot. Bonds3

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

N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-4-propan-2-ylpiperazine-1-carboxamide (PubChem CID 138559087) has the molecular formula C20H24N6OS and a molecular weight of 396.52 g/mol. Its IUPAC name is N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-4-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-4-propan-2-ylpiperazine-1-carboxamide
PubChem CID138559087
Molecular FormulaC20H24N6OS
Molecular Weight396.52 g/mol
Exact Mass396.17
IUPAC NameN-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-4-propan-2-ylpiperazine-1-carboxamide
SMILESCc1nnc(-c2ccc3cnc(NC(=O)N4CCN(C(C)C)CC4)cc3c2)s1
InChIInChI=1S/C20H24N6OS/c1-13(2)25-6-8-26(9-7-25)20(27)22-18-11-17-10-15(4-5-16(17)12-21-18)19-24-23-14(3)28-19/h4-5,10-13H,6-9H2,1-3H3,(H,21,22,27)
InChIKeyNDRVRAGAZTVISU-UHFFFAOYSA-N
XLogP3.62
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-4-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-4-propan-2-ylpiperazine-1-carboxamide (CID 138559087) is N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-4-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-4-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-4-propan-2-ylpiperazine-1-carboxamide is Cc1nnc(-c2ccc3cnc(NC(=O)N4CCN(C(C)C)CC4)cc3c2)s1.
What is the InChIKey of N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-4-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is NDRVRAGAZTVISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6OS/c1-13(2)25-6-8-26(9-7-25)20(27)22-18-11-17-10-15(4-5-16(17)12-21-18)19-24-23-14(3)28-19/h4-5,10-13H,6-9H2,1-3H3,(H,21,22,27).
What are the key properties of N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-4-propan-2-ylpiperazine-1-carboxamide?
N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-4-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 396.52 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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]-4-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 138559087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).