N-[1-[4-(2-fluoroethyl)piperazin-1-yl]-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetamide

C20H23FN6OS — CID 140816391

IUPACN-[1-[4-(2-fluoroethyl)piperazin-1-yl]-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetamide
SMILESCC(=O)Nc1cc2cc(-c3nnc(C)s3)ccc2c(N2CCN(CCF)CC2)n1
InChIInChI=1S/C20H23FN6OS/c1-13(28)22-18-12-16-11-15(20-25-24-14(2)29-20)3-4-17(16)19(23-18)27-9-7-26(6-5-21)8-10-27/h3-4,11-12H,5-10H2,1-2H3,(H,22,23,28)
InChIKeyLKHVCLPONMTRKF-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.11
Rot. Bonds5

About N-[1-[4-(2-fluoroethyl)piperazin-1-yl]-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetamide

N-[1-[4-(2-fluoroethyl)piperazin-1-yl]-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetamide (PubChem CID 140816391) has the molecular formula C20H23FN6OS and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[1-[4-(2-fluoroethyl)piperazin-1-yl]-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-(2-fluoroethyl)piperazin-1-yl]-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetamide
PubChem CID140816391
Molecular FormulaC20H23FN6OS
Molecular Weight414.51 g/mol
Exact Mass414.16
IUPAC NameN-[1-[4-(2-fluoroethyl)piperazin-1-yl]-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetamide
SMILESCC(=O)Nc1cc2cc(-c3nnc(C)s3)ccc2c(N2CCN(CCF)CC2)n1
InChIInChI=1S/C20H23FN6OS/c1-13(28)22-18-12-16-11-15(20-25-24-14(2)29-20)3-4-17(16)19(23-18)27-9-7-26(6-5-21)8-10-27/h3-4,11-12H,5-10H2,1-2H3,(H,22,23,28)
InChIKeyLKHVCLPONMTRKF-UHFFFAOYSA-N
XLogP3.11
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]-2-pyrrolidin-1-ylacetamide
CID 138590861
1-(2,2-difluoroethyl)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]piperidine-4-carboxamide
CID 138586733
2-(4-methylpiperazin-1-yl)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]pyridine-4-carboxamide
CID 138590328
4-(fluoromethyl)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-4-carboxamide
CID 138561837
4-(2-fluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138559228
(3R,4S)-4-amino-3-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]piperidine-1-carboxamide
CID 138591346
(3R,4R)-4-amino-3-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide
CID 138559085
4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138580150
1-[1-(2-fluoroethyl)piperidin-4-yl]-2-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,6-naphthyridin-7-yl]ethanone
CID 159054855
4-amino-3,3-difluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide
CID 138580178
2-[4-(2-fluoroethyl)piperazin-1-yl]-N-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]pyridine-4-carboxamide
CID 138588588
2-ethyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)phenol
CID 155041147

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-fluoroethyl)piperazin-1-yl]-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetamide?
The IUPAC name of N-[1-[4-(2-fluoroethyl)piperazin-1-yl]-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetamide (CID 140816391) is N-[1-[4-(2-fluoroethyl)piperazin-1-yl]-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetamide.
What is the SMILES notation for N-[1-[4-(2-fluoroethyl)piperazin-1-yl]-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetamide?
The canonical SMILES for N-[1-[4-(2-fluoroethyl)piperazin-1-yl]-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetamide is CC(=O)Nc1cc2cc(-c3nnc(C)s3)ccc2c(N2CCN(CCF)CC2)n1.
What is the InChIKey of N-[1-[4-(2-fluoroethyl)piperazin-1-yl]-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetamide?
The InChIKey is LKHVCLPONMTRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6OS/c1-13(28)22-18-12-16-11-15(20-25-24-14(2)29-20)3-4-17(16)19(23-18)27-9-7-26(6-5-21)8-10-27/h3-4,11-12H,5-10H2,1-2H3,(H,22,23,28).
What are the key properties of N-[1-[4-(2-fluoroethyl)piperazin-1-yl]-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetamide?
N-[1-[4-(2-fluoroethyl)piperazin-1-yl]-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetamide has a molecular weight of 414.51 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-fluoroethyl)piperazin-1-yl]-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetamide is sourced from PubChem (CID 140816391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).